MMsINC Database Search


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MMsINC code: MMs02810732

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C=O

InChI:

InChI=1/C13H12O2/c1-2-15-13-8-7-10(9-14)11-5-3-4-6-12(11)13/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8688 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.64646	SlogP: 3.051	Reactive groups: 1

Topological Properties
Globularity: 0.0150221	Sterimol/B1: 2.37705	Sterimol/B2: 2.37917	Sterimol/B3: 4.8503
Sterimol/B4: 5.60178	Sterimol/L: 12.1694

Surface and Volume Properties
Accessible surface: 410.336	Positive charged surface: 242.83	Negative charged surface: 156.434	Volume: 203.375
Hydrophobic surface: 326.213	Hydrophilic surface: 84.123

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.