MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00629190

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)CCCC(=O)[O-]

InChI:

InChI=1/C15H21NO3/c1-3-11(2)12-7-9-13(10-8-12)16-14(17)5-4-6-15(18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3656 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -3.82845	SlogP: 2.0588	Reactive groups: 0

Topological Properties
Globularity: 0.0361237	Sterimol/B1: 2.48432	Sterimol/B2: 3.20922	Sterimol/B3: 4.34972
Sterimol/B4: 4.98224	Sterimol/L: 18.9671

Surface and Volume Properties
Accessible surface: 537.174	Positive charged surface: 341.757	Negative charged surface: 195.418	Volume: 268.375
Hydrophobic surface: 358.535	Hydrophilic surface: 178.639

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:

MMs00629189
CHEMBRIDGE-ZINC00475978