MMsINC Database Search


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MMsINC code: MMs02549587

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C1C=C(Nc2ccccc2C(=O)[O-])CCC1

InChI:

InChI=1/C13H13NO3/c15-10-5-3-4-9(8-10)14-12-7-2-1-6-11(12)13(16)17/h1-2,6-8,14H,3-5H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0952 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.42836	SlogP: 1.0989	Reactive groups: 1

Topological Properties
Globularity: 0.03468	Sterimol/B1: 2.75436	Sterimol/B2: 2.96884	Sterimol/B3: 3.3619
Sterimol/B4: 5.94115	Sterimol/L: 12.9266

Surface and Volume Properties
Accessible surface: 431.04	Positive charged surface: 231.47	Negative charged surface: 199.57	Volume: 215.5
Hydrophobic surface: 303.776	Hydrophilic surface: 127.264

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:

MMs02549586
OAKWOOD-ZINC04244904