MMsINC Database Search


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MMsINC code: MMs02219082

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O=C(C)c1c2c(ccc1)c(ccc2)C(=O)C

InChI:

InChI=1/C14H12O2/c1-9(15)11-5-3-8-14-12(10(2)16)6-4-7-13(11)14/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6712 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.8873	SlogP: 3.245	Reactive groups: 0

Topological Properties
Globularity: 0.0126834	Sterimol/B1: 2.45032	Sterimol/B2: 2.53302	Sterimol/B3: 4.62746
Sterimol/B4: 5.10724	Sterimol/L: 13.1467

Surface and Volume Properties
Accessible surface: 414.586	Positive charged surface: 215.122	Negative charged surface: 189.233	Volume: 211.25
Hydrophobic surface: 349.582	Hydrophilic surface: 65.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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.