MMsINC Database Search


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MMsINC code: MMs02369027

Type: Neutral
Formula: C₁₄H₁₀O

SMILES:

O=C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H10O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6395 kcal/mol

Physical Properties
Molecular Weight: 194.233 g/mol	logS: -3.26992	SlogP: 2.76719	Reactive groups: 0

Topological Properties
Globularity: 0.101782	Sterimol/B1: 3.22056	Sterimol/B2: 3.47481	Sterimol/B3: 3.59197
Sterimol/B4: 5.99429	Sterimol/L: 12.2377

Surface and Volume Properties
Accessible surface: 402.428	Positive charged surface: 209.125	Negative charged surface: 193.304	Volume: 203.125
Hydrophobic surface: 343.826	Hydrophilic surface: 58.602

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.