MMsINC Database Search


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MMsINC code: MMs02392060

Type: Ionized
Formula: C₁₄H₂₀NO₄-

SMILES:

O1C2CCC1C(C(=O)[O-])C2C(=O)NC1CCCCC1

InChI:

InChI=1/C14H21NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/p-1/t9-,10+,11+,12+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6104 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -1.84736	SlogP: -0.0212	Reactive groups: 0

Topological Properties
Globularity: 0.0825029	Sterimol/B1: 3.20191	Sterimol/B2: 3.47147	Sterimol/B3: 4.45389
Sterimol/B4: 4.76279	Sterimol/L: 13.9401

Surface and Volume Properties
Accessible surface: 482.665	Positive charged surface: 333.381	Negative charged surface: 149.284	Volume: 252.375
Hydrophobic surface: 346.428	Hydrophilic surface: 136.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

Parent related molecule:

MMs02392059
NCID-ZINC04614572