MMsINC Database Search


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MMsINC code: MMs03965477

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

O=C(NC(CCc1ccccc1)C)CCCC(=O)[O-]

InChI:

InChI=1/C15H21NO3/c1-12(10-11-13-6-3-2-4-7-13)16-14(17)8-5-9-15(18)19/h2-4,6-7,12H,5,8-11H2,1H3,(H,16,17)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6223 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -2.34336	SlogP: 1.04407	Reactive groups: 0

Topological Properties
Globularity: 0.0622967	Sterimol/B1: 2.20396	Sterimol/B2: 2.56816	Sterimol/B3: 4.25937
Sterimol/B4: 7.22163	Sterimol/L: 17.6025

Surface and Volume Properties
Accessible surface: 544.381	Positive charged surface: 334.603	Negative charged surface: 209.778	Volume: 269.875
Hydrophobic surface: 388.125	Hydrophilic surface: 156.256

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

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:

MMs03965476
VITASM-ZINC04784094