MMsINC Database Search


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MMsINC code: MMs02213604

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)CN(Cc1ccccc1)CC(O)=O

InChI:

InChI=1/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9604 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.24801	SlogP: 0.9242	Reactive groups: 0

Topological Properties
Globularity: 0.157424	Sterimol/B1: 2.97187	Sterimol/B2: 3.90291	Sterimol/B3: 3.91625
Sterimol/B4: 5.7007	Sterimol/L: 12.1919

Surface and Volume Properties
Accessible surface: 429.052	Positive charged surface: 258.71	Negative charged surface: 170.342	Volume: 207.625
Hydrophobic surface: 244.783	Hydrophilic surface: 184.269

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02213605
NCID-ZINC00155988