MMsINC Database Search


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MMsINC code: MMs00008433

Type: Neutral
Formula: C₁₅H₁₂O

SMILES:

O=C(C)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C15H12O/c1-10(16)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9506 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -4.59441	SlogP: 3.46037	Reactive groups: 0

Topological Properties
Globularity: 0.0105113	Sterimol/B1: 2.37741	Sterimol/B2: 2.3797	Sterimol/B3: 3.59145
Sterimol/B4: 4.36315	Sterimol/L: 14.4264

Surface and Volume Properties
Accessible surface: 423.416	Positive charged surface: 233.595	Negative charged surface: 178.097	Volume: 215.125
Hydrophobic surface: 383.231	Hydrophilic surface: 40.185

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.