MMsINC Database Search


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MMsINC code: MMs00043749

Type: Ionized
Formula: C₉H₁₀NO₃-

SMILES:

Oc1ccc(cc1N)CCC(=O)[O-]

InChI:

InChI=1/C9H11NO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4,10H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7477 kcal/mol

Physical Properties
Molecular Weight: 180.183 g/mol	logS: -0.91705	SlogP: -0.34313	Reactive groups: 0

Topological Properties
Globularity: 0.0656308	Sterimol/B1: 2.57731	Sterimol/B2: 2.9001	Sterimol/B3: 3.15759
Sterimol/B4: 5.60817	Sterimol/L: 12.0354

Surface and Volume Properties
Accessible surface: 373.237	Positive charged surface: 216.307	Negative charged surface: 156.93	Volume: 168.25
Hydrophobic surface: 177.762	Hydrophilic surface: 195.475

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00043748
APOLLO-ZINC00152602