MMsINC Database Search


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MMsINC code: MMs00715477

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

O=C(NCCCCc1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C15H21NO3/c17-14(10-6-11-15(18)19)16-12-5-4-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1937 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -2.53137	SlogP: 1.04567	Reactive groups: 0

Topological Properties
Globularity: 0.0342995	Sterimol/B1: 2.81246	Sterimol/B2: 3.62631	Sterimol/B3: 3.71414
Sterimol/B4: 3.98187	Sterimol/L: 20.3658

Surface and Volume Properties
Accessible surface: 562.046	Positive charged surface: 355.932	Negative charged surface: 206.114	Volume: 270.75
Hydrophobic surface: 410.527	Hydrophilic surface: 151.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00715476
CHEMBRIDGE-ZINC02755563