MMsINC Database Search


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MMsINC code: MMs02312336

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C11H12O2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h3-7H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5714 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.24376	SlogP: 2.454	Reactive groups: 0

Topological Properties
Globularity: 0.0217694	Sterimol/B1: 2.21458	Sterimol/B2: 2.5082	Sterimol/B3: 2.66677
Sterimol/B4: 5.44522	Sterimol/L: 14.2203

Surface and Volume Properties
Accessible surface: 405.197	Positive charged surface: 224.972	Negative charged surface: 180.225	Volume: 182.75
Hydrophobic surface: 293.438	Hydrophilic surface: 111.759

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.