MMsINC Database Search


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MMsINC code: MMs02676741

Type: Ionized
Formula: C₁₁H₁₃O₂-

SMILES:

O=C([O-])C(CCc1ccccc1)C

InChI:

InChI=1/C11H14O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0903 kcal/mol

Physical Properties
Molecular Weight: 177.223 g/mol	logS: -2.27511	SlogP: 1.00517	Reactive groups: 0

Topological Properties
Globularity: 0.103461	Sterimol/B1: 2.66192	Sterimol/B2: 2.67918	Sterimol/B3: 4.31221
Sterimol/B4: 4.9785	Sterimol/L: 12.2086

Surface and Volume Properties
Accessible surface: 399.464	Positive charged surface: 220.01	Negative charged surface: 179.454	Volume: 187.5
Hydrophobic surface: 298.888	Hydrophilic surface: 100.576

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02676740
PUBCHEM-ZINC00404933