MMsINC Database Search


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MMsINC code: MMs02878025

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O=C1c2c(-c3c(cc(cc3)C)C1=O)cccc2C(C)C

InChI:

InChI=1/C18H16O2/c1-10(2)12-5-4-6-14-13-8-7-11(3)9-15(13)17(19)18(20)16(12)14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2876 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -6.5482	SlogP: 4.16442	Reactive groups: 0

Topological Properties
Globularity: 0.0500446	Sterimol/B1: 3.60303	Sterimol/B2: 3.63197	Sterimol/B3: 4.09572
Sterimol/B4: 5.67224	Sterimol/L: 14.3099

Surface and Volume Properties
Accessible surface: 486.712	Positive charged surface: 263.123	Negative charged surface: 213.56	Volume: 266
Hydrophobic surface: 375.919	Hydrophilic surface: 110.793

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

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.