MMsINC Database Search


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MMsINC code: MMs02471416

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6508 kcal/mol

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

Topological Properties
Globularity: 0.169813	Sterimol/B1: 2.05396	Sterimol/B2: 3.39687	Sterimol/B3: 4.64988
Sterimol/B4: 8.49595	Sterimol/L: 14.3568

Surface and Volume Properties
Accessible surface: 537.283	Positive charged surface: 360.113	Negative charged surface: 177.17	Volume: 307.125
Hydrophobic surface: 356.308	Hydrophilic surface: 180.975

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

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Ions/Tautomers related molecules: no related molecules available.