MMsINC Database Search


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MMsINC code: MMs02225293

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1C(C(CC1=O)CCC(O)=O)c1ccccc1

InChI:

InChI=1/C13H14O4/c14-11(15)7-6-10-8-12(16)17-13(10)9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8888 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -1.95323	SlogP: 2.2511	Reactive groups: 0

Topological Properties
Globularity: 0.241229	Sterimol/B1: 3.50107	Sterimol/B2: 4.18079	Sterimol/B3: 4.19937
Sterimol/B4: 7.26943	Sterimol/L: 10.7025

Surface and Volume Properties
Accessible surface: 433.683	Positive charged surface: 256.376	Negative charged surface: 177.307	Volume: 218.125
Hydrophobic surface: 269.02	Hydrophilic surface: 164.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02225294
NCID-ZINC01563525