MMsINC Database Search


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MMsINC code: MMs00000815

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

O1c2cc(ccc2OC1)C(N)C(=O)[O-]

InChI:

InChI=1/C9H9NO4/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4,10H2,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0263 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -1.26119	SlogP: -0.7395	Reactive groups: 0

Topological Properties
Globularity: 0.0898549	Sterimol/B1: 2.99011	Sterimol/B2: 3.21969	Sterimol/B3: 4.02369
Sterimol/B4: 4.85379	Sterimol/L: 11.8724

Surface and Volume Properties
Accessible surface: 366.311	Positive charged surface: 207.49	Negative charged surface: 158.821	Volume: 166.5
Hydrophobic surface: 180.191	Hydrophilic surface: 186.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00000814
ACDBLOCKS-ZINC02570797