MMsINC Database Search


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MMsINC code: MMs00813443

Type: Ionized
Formula: C₁₄H₁₉ClNO₃-

SMILES:

ClC=1CC(C(=O)NC2CCCCC2)C(CC=1)C(=O)[O-]

InChI:

InChI=1/C14H20ClNO3/c15-9-6-7-11(14(18)19)12(8-9)13(17)16-10-4-2-1-3-5-10/h6,10-12H,1-5,7-8H2,(H,16,17)(H,18,19)/p-1/t11-,12-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.55316 kcal/mol

Physical Properties
Molecular Weight: 284.763 g/mol	logS: -2.25283	SlogP: 1.443	Reactive groups: 0

Topological Properties
Globularity: 0.0586989	Sterimol/B1: 2.80228	Sterimol/B2: 3.48466	Sterimol/B3: 4.66576
Sterimol/B4: 5.02284	Sterimol/L: 14.7757

Surface and Volume Properties
Accessible surface: 492.84	Positive charged surface: 304.122	Negative charged surface: 188.718	Volume: 263.125
Hydrophobic surface: 395.135	Hydrophilic surface: 97.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00813442
CHEMBRIDGE-ZINC04949665