MMsINC Database Search


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MMsINC code: MMs02370378

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC1CCC1C(O)=O

InChI:

InChI=1/C13H15NO4/c15-12(16)10-6-7-11(10)14-13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,17)(H,15,16)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3458 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.91253	SlogP: 2.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0757606	Sterimol/B1: 2.68385	Sterimol/B2: 4.32711	Sterimol/B3: 4.33826
Sterimol/B4: 4.35385	Sterimol/L: 14.5923

Surface and Volume Properties
Accessible surface: 490.693	Positive charged surface: 200.406	Negative charged surface: 161.486	Volume: 234.125
Hydrophobic surface: 351.001	Hydrophilic surface: 139.692

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02370379
NCID-ZINC01767983