MMsINC Database Search


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MMsINC code: MMs02187748

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1cc2CC=C3C4CCC(=O)C4(CCC3c2cc1)C

InChI:

InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5499 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -3.40314	SlogP: 3.73747	Reactive groups: 0

Topological Properties
Globularity: 0.0905651	Sterimol/B1: 2.19786	Sterimol/B2: 4.00734	Sterimol/B3: 4.65413
Sterimol/B4: 4.92237	Sterimol/L: 14.0272

Surface and Volume Properties
Accessible surface: 468.118	Positive charged surface: 311.78	Negative charged surface: 156.339	Volume: 267.625
Hydrophobic surface: 351.853	Hydrophilic surface: 116.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.