MMsINC Database Search


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MMsINC code: MMs02130757

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)=18.7565 kcal/mol

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

Topological Properties
Globularity: 0.00481929	Sterimol/B1: 2.12804	Sterimol/B2: 2.5212	Sterimol/B3: 3.43995
Sterimol/B4: 4.08195	Sterimol/L: 15.3008

Surface and Volume Properties
Accessible surface: 424.987	Positive charged surface: 207.736	Negative charged surface: 217.251	Volume: 195
Hydrophobic surface: 263.489	Hydrophilic surface: 161.498

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:

MMs02130756
MAYBRIDGE-ZINC00094129