MMsINC Database Search


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MMsINC code: MMs02183099

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=C1C2C(Cc3c1cccc3)C=CC=C2

InChI:

InChI=1/C14H12O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8,10,12H,9H2/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8073 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -2.86055	SlogP: 2.78377	Reactive groups: 0

Topological Properties
Globularity: 0.142028	Sterimol/B1: 3.01677	Sterimol/B2: 3.43809	Sterimol/B3: 3.8656
Sterimol/B4: 5.54082	Sterimol/L: 12.0135

Surface and Volume Properties
Accessible surface: 389.263	Positive charged surface: 226.015	Negative charged surface: 163.247	Volume: 200
Hydrophobic surface: 330.497	Hydrophilic surface: 58.766

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