MMsINC Database Search


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MMsINC code: MMs02471408

Type: Neutral
Formula: C₁₈H₂₆O₄

SMILES:

OC=1CC(CC(=O)C=1C(CCC)C1C(=O)CC(CC1=O)C)C

InChI:

InChI=1/C18H26O4/c1-4-5-12(17-13(19)6-10(2)7-14(17)20)18-15(21)8-11(3)9-16(18)22/h10-12,17,21H,4-9H2,1-3H3/t10-,11-,12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2494 kcal/mol

Physical Properties
Molecular Weight: 306.402 g/mol	logS: -3.21748	SlogP: 3.3981	Reactive groups: 1

Topological Properties
Globularity: 0.139263	Sterimol/B1: 2.13541	Sterimol/B2: 3.61329	Sterimol/B3: 4.76419
Sterimol/B4: 9.47545	Sterimol/L: 14.0839

Surface and Volume Properties
Accessible surface: 544.379	Positive charged surface: 387.31	Negative charged surface: 157.069	Volume: 306.5
Hydrophobic surface: 381.327	Hydrophilic surface: 163.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02471412 NCID-ZINC05539964	MMs02471409 NCID-ZINC05539964	MMs02471410 NCID-ZINC05539964
MMs02471411 NCID-ZINC05539964