MMsINC Database Search


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MMsINC code: MMs02167244

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(NC1CCCc2c1cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C15H19NO3/c17-14(9-4-10-15(18)19)16-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,5,7,13H,3-4,6,8-10H2,(H,16,17)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9424 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -2.65377	SlogP: 1.19587	Reactive groups: 0

Topological Properties
Globularity: 0.0432735	Sterimol/B1: 2.9152	Sterimol/B2: 2.95885	Sterimol/B3: 3.23319
Sterimol/B4: 7.23601	Sterimol/L: 16.1069

Surface and Volume Properties
Accessible surface: 510.403	Positive charged surface: 317.433	Negative charged surface: 192.97	Volume: 258.25
Hydrophobic surface: 375.646	Hydrophilic surface: 134.757

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:

MMs02167243
MAYBRIDGE-ZINC04325186