MMsINC Database Search


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MMsINC code: MMs02219745

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(CC=C)c1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6573 kcal/mol

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

Topological Properties
Globularity: 0.0220133	Sterimol/B1: 2.46792	Sterimol/B2: 2.7517	Sterimol/B3: 3.62334
Sterimol/B4: 4.86938	Sterimol/L: 14.1767

Surface and Volume Properties
Accessible surface: 405.651	Positive charged surface: 226.965	Negative charged surface: 178.687	Volume: 183.625
Hydrophobic surface: 296.1	Hydrophilic surface: 109.551

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.