MMsINC Database Search


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MMsINC code: MMs03078560

Type: Ionized
Formula: C₉H₁₁O₄-

SMILES:

OC1C(=CC=CC1O)CCC(=O)[O-]

InChI:

InChI=1/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0572 kcal/mol

Physical Properties
Molecular Weight: 183.183 g/mol	logS: -0.37566	SlogP: -1.2655	Reactive groups: 0

Topological Properties
Globularity: 0.149931	Sterimol/B1: 2.46454	Sterimol/B2: 2.97167	Sterimol/B3: 3.57139
Sterimol/B4: 5.41696	Sterimol/L: 11.6106

Surface and Volume Properties
Accessible surface: 367.105	Positive charged surface: 211.858	Negative charged surface: 155.247	Volume: 168.75
Hydrophobic surface: 184.038	Hydrophilic surface: 183.067

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

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:

MMs03078559
PUBCHEM-ZINC03869455