MMsINC Database Search


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MMsINC code: MMs02645243

Type: Neutral
Formula: C₁₄H₁₀O₂

SMILES:

o1cccc1\C=C\1/Cc2c(cccc2)C/1=O

InChI:

InChI=1/C14H10O2/c15-14-11(9-12-5-3-7-16-12)8-10-4-1-2-6-13(10)14/h1-7,9H,8H2/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7426 kcal/mol

Physical Properties
Molecular Weight: 210.232 g/mol	logS: -3.90854	SlogP: 3.10197	Reactive groups: 1

Topological Properties
Globularity: 0.00876192	Sterimol/B1: 2.31229	Sterimol/B2: 2.43673	Sterimol/B3: 3.99031
Sterimol/B4: 4.01288	Sterimol/L: 14.1311

Surface and Volume Properties
Accessible surface: 420.278	Positive charged surface: 235.413	Negative charged surface: 184.865	Volume: 206.125
Hydrophobic surface: 392.201	Hydrophilic surface: 28.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.