MMsINC Database Search


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MMsINC code: MMs00733181

Type: Ionized
Formula: C₁₈H₂₂NO₃-

SMILES:

O(CCCn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C)C

InChI:

InChI=1/C18H23NO3/c1-14-4-6-15(7-5-14)17-10-8-16(9-11-18(20)21)19(17)12-3-13-22-2/h4-8,10H,3,9,11-13H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8568 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -3.26178	SlogP: 2.44889	Reactive groups: 0

Topological Properties
Globularity: 0.111479	Sterimol/B1: 3.51528	Sterimol/B2: 4.07259	Sterimol/B3: 5.2446
Sterimol/B4: 7.27176	Sterimol/L: 15.6364

Surface and Volume Properties
Accessible surface: 590.24	Positive charged surface: 390.602	Negative charged surface: 199.637	Volume: 311.75
Hydrophobic surface: 481.542	Hydrophilic surface: 108.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00733180
CHEMBRIDGE-ZINC02879877