MMsINC Database Search


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MMsINC code: MMs02454920

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

Oc1ccc(cc1)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.26 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -3.60156	SlogP: 3.2883	Reactive groups: 1

Topological Properties
Globularity: 0.0455849	Sterimol/B1: 2.51579	Sterimol/B2: 2.94784	Sterimol/B3: 2.95884
Sterimol/B4: 5.77469	Sterimol/L: 14.3993

Surface and Volume Properties
Accessible surface: 447.119	Positive charged surface: 245.057	Negative charged surface: 202.062	Volume: 225.125
Hydrophobic surface: 381.558	Hydrophilic surface: 65.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.