MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01957232

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(Cc1ccccc1)C(=O)NCC1CCC(CC1)C(O)=O

InChI:

InChI=1/C16H21NO4/c18-15(19)14-8-6-12(7-9-14)10-17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19)/t12-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8693 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.3924	SlogP: 3.0702	Reactive groups: 0

Topological Properties
Globularity: 0.0461286	Sterimol/B1: 2.80588	Sterimol/B2: 3.31277	Sterimol/B3: 4.02164
Sterimol/B4: 5.48472	Sterimol/L: 17.7643

Surface and Volume Properties
Accessible surface: 564.801	Positive charged surface: 374.238	Negative charged surface: 190.563	Volume: 285.75
Hydrophobic surface: 411.215	Hydrophilic surface: 153.586

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01957233
IBS-ZINC05947040