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MMsINC code: MMs01771618

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC1CCC(CC1)C(O)=O

InChI:

InChI=1/C15H19NO4/c17-14(18)12-6-8-13(9-7-12)16-15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,19)(H,17,18)/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2646 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.31607	SlogP: 2.8226	Reactive groups: 0

Topological Properties
Globularity: 0.0399307	Sterimol/B1: 2.521	Sterimol/B2: 3.70244	Sterimol/B3: 3.83826
Sterimol/B4: 4.1419	Sterimol/L: 18.1994

Surface and Volume Properties
Accessible surface: 535.531	Positive charged surface: 348.161	Negative charged surface: 187.37	Volume: 265.25
Hydrophobic surface: 384.543	Hydrophilic surface: 150.988

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01771619
IBS-ZINC01640978