MMsINC Database Search


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MMsINC code: MMs02175036

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C(Nc1ccc(cc1)C)\C=C/C(=O)[O-]

InChI:

InChI=1/C11H11NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/p-1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.02947 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.823	SlogP: 0.23962	Reactive groups: 0

Topological Properties
Globularity: 0.00614113	Sterimol/B1: 2.12869	Sterimol/B2: 2.52132	Sterimol/B3: 3.8924
Sterimol/B4: 4.4755	Sterimol/L: 13.2761

Surface and Volume Properties
Accessible surface: 406.96	Positive charged surface: 205.119	Negative charged surface: 201.841	Volume: 191
Hydrophobic surface: 271.839	Hydrophilic surface: 135.121

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:

MMs02175035
MAYBRIDGE-ZINC04551172