MMsINC Database Search


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MMsINC code: MMs00008401

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

OCC1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C14H12O/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14-15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1283 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -3.64071	SlogP: 2.7912	Reactive groups: 0

Topological Properties
Globularity: 0.0515121	Sterimol/B1: 2.88288	Sterimol/B2: 3.12896	Sterimol/B3: 3.15401
Sterimol/B4: 6.57198	Sterimol/L: 11.9804

Surface and Volume Properties
Accessible surface: 401.422	Positive charged surface: 236.704	Negative charged surface: 154.703	Volume: 202.625
Hydrophobic surface: 357.501	Hydrophilic surface: 43.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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.