MMsINC Database Search


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MMsINC code: MMs02283074

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

Oc1cc2CCc3c(-c2cc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9584 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -4.29511	SlogP: 3.15774	Reactive groups: 0

Topological Properties
Globularity: 0.0327477	Sterimol/B1: 2.91024	Sterimol/B2: 3.00785	Sterimol/B3: 3.61318
Sterimol/B4: 4.83413	Sterimol/L: 12.7122

Surface and Volume Properties
Accessible surface: 397.118	Positive charged surface: 229.511	Negative charged surface: 158.731	Volume: 198.75
Hydrophobic surface: 345.593	Hydrophilic surface: 51.525

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.