MMsINC Database Search


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MMsINC code: MMs00292002

Type: Ionized
Formula: C₁₄H₁₃O₄-

SMILES:

o1c2CCCCc2c2cc(OCC(=O)[O-])ccc12

InChI:

InChI=1/C14H14O4/c15-14(16)8-17-9-5-6-13-11(7-9)10-3-1-2-4-12(10)18-13/h5-7H,1-4,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3136 kcal/mol

Physical Properties
Molecular Weight: 245.254 g/mol	logS: -4.22569	SlogP: 1.44024	Reactive groups: 0

Topological Properties
Globularity: 0.0294339	Sterimol/B1: 2.875	Sterimol/B2: 3.034	Sterimol/B3: 3.30883
Sterimol/B4: 5.22108	Sterimol/L: 14.8739

Surface and Volume Properties
Accessible surface: 463.377	Positive charged surface: 287.722	Negative charged surface: 170.12	Volume: 227.25
Hydrophobic surface: 345.078	Hydrophilic surface: 118.299

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00292001
ASINEX-ZINC03887803