MMsINC Database Search


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MMsINC code: MMs00869704

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

O=C(N(Cc1ccccc1)C(C)(C)C)CCC(=O)[O-]

InChI:

InChI=1/C15H21NO3/c1-15(2,3)16(13(17)9-10-14(18)19)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.124 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -2.42678	SlogP: 1.6102	Reactive groups: 0

Topological Properties
Globularity: 0.153319	Sterimol/B1: 2.33479	Sterimol/B2: 3.81282	Sterimol/B3: 3.90078
Sterimol/B4: 7.29596	Sterimol/L: 14.2093

Surface and Volume Properties
Accessible surface: 489.852	Positive charged surface: 287.373	Negative charged surface: 202.478	Volume: 269.875
Hydrophobic surface: 325.802	Hydrophilic surface: 164.05

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:

MMs00869703
CHEMDIV-ZINC02023265