MMsINC Database Search


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MMsINC code: MMs02306108

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(C(=O)C)c1ccccc1CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1235 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.89656	SlogP: 2.34037	Reactive groups: 0

Topological Properties
Globularity: 0.137623	Sterimol/B1: 3.00409	Sterimol/B2: 3.13	Sterimol/B3: 5.24732
Sterimol/B4: 5.34272	Sterimol/L: 10.6393

Surface and Volume Properties
Accessible surface: 392.489	Positive charged surface: 224.375	Negative charged surface: 168.114	Volume: 184.625
Hydrophobic surface: 309.78	Hydrophilic surface: 82.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.