MMsINC Database Search


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MMsINC code: MMs00715577

Type: Ionized
Formula: C₁₈H₂₂NO₃-

SMILES:

O=C(NCCCCc1ccccc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C18H23NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,19,20)(H,21,22)/p-1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.48878 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -2.49722	SlogP: 1.45777	Reactive groups: 0

Topological Properties
Globularity: 0.0572672	Sterimol/B1: 3.03153	Sterimol/B2: 3.96622	Sterimol/B3: 4.49423
Sterimol/B4: 4.87729	Sterimol/L: 17.6477

Surface and Volume Properties
Accessible surface: 570.872	Positive charged surface: 367.279	Negative charged surface: 203.593	Volume: 305.625
Hydrophobic surface: 449.17	Hydrophilic surface: 121.702

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

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:

MMs00715576
CHEMBRIDGE-ZINC02757098