MMsINC Database Search


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MMsINC code: MMs02218490

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

Oc1cc2c(c3CCC4(C(CCC4=O)c3cc2)C)cc1

InChI:

InChI=1/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8823 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.03162	SlogP: 3.94437	Reactive groups: 0

Topological Properties
Globularity: 0.100357	Sterimol/B1: 2.2019	Sterimol/B2: 2.61297	Sterimol/B3: 5.11013
Sterimol/B4: 5.84036	Sterimol/L: 14.247

Surface and Volume Properties
Accessible surface: 465.372	Positive charged surface: 285.212	Negative charged surface: 169.727	Volume: 262.75
Hydrophobic surface: 361.069	Hydrophilic surface: 104.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.