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NCID-ZINC01697898

MMsINC code: MMs02328337

Type: Ionized
Formula: C₉H₉O₃-

SMILES:

Oc1cc(cc(C(=O)[O-])c1C)C

InChI:

InChI=1/C9H10O3/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4,10H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.256 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.168 g/mol	logS: -1.88717	SlogP: 0.37254	Reactive groups: 0

Topological Properties
Globularity: 0.0414032	Sterimol/B1: 2.51883	Sterimol/B2: 2.60641	Sterimol/B3: 4.50101
Sterimol/B4: 5.06231	Sterimol/L: 9.7647

Surface and Volume Properties
Accessible surface: 345.854	Positive charged surface: 178.111	Negative charged surface: 167.742	Volume: 157.625
Hydrophobic surface: 226.239	Hydrophilic surface: 119.615

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

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Parent related molecule:

MMs02328336
NCID-ZINC01697898