MMsINC Database Search


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MMsINC code: MMs01013150

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(Nc1ccccc1CCCC(=O)[O-])C

InChI:

InChI=1/C12H15NO3/c1-9(14)13-11-7-3-2-5-10(11)6-4-8-12(15)16/h2-3,5,7H,4,6,8H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3402 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -1.96934	SlogP: 0.71757	Reactive groups: 0

Topological Properties
Globularity: 0.0898815	Sterimol/B1: 2.23917	Sterimol/B2: 2.9517	Sterimol/B3: 3.89989
Sterimol/B4: 9.12838	Sterimol/L: 12.6042

Surface and Volume Properties
Accessible surface: 448.755	Positive charged surface: 250.383	Negative charged surface: 198.373	Volume: 217.25
Hydrophobic surface: 308.641	Hydrophilic surface: 140.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01013149
CHEMDIV-ZINC06750361