MMsINC Database Search


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MMsINC code: MMs02627134

Type: Neutral
Formula: C₁₈H₂₆O₄

SMILES:

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

InChI:

InChI=1/C18H26O4/c1-10(15-11(19)6-17(2,3)7-12(15)20)16-13(21)8-18(4,5)9-14(16)22/h10,15,21H,6-9H2,1-5H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5021 kcal/mol

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

Topological Properties
Globularity: 0.139939	Sterimol/B1: 2.03385	Sterimol/B2: 3.53825	Sterimol/B3: 4.53944
Sterimol/B4: 7.14953	Sterimol/L: 14.3008

Surface and Volume Properties
Accessible surface: 510.74	Positive charged surface: 335.155	Negative charged surface: 175.585	Volume: 304
Hydrophobic surface: 343.796	Hydrophilic surface: 166.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02627135
PUBCHEM-ZINC00028214