MMsINC Database Search


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MMsINC code: MMs03520416

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

OC1CC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC2(C)C1=O

InChI:

InChI=1/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h6-8,14-16,20H,2-5,9H2,1H3/t14-,15+,16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5128 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -2.973	SlogP: 2.5083	Reactive groups: 1

Topological Properties
Globularity: 0.112787	Sterimol/B1: 1.98217	Sterimol/B2: 3.83782	Sterimol/B3: 5.26441
Sterimol/B4: 5.41257	Sterimol/L: 14.1893

Surface and Volume Properties
Accessible surface: 478.313	Positive charged surface: 303.025	Negative charged surface: 175.288	Volume: 274
Hydrophobic surface: 322.48	Hydrophilic surface: 155.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.