MMsINC Database Search


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MMsINC code: MMs00333542

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

O(CC(C)C)c1ccc(cc1)C(CC(=O)NC)C(=O)[O-]

InChI:

InChI=1/C15H21NO4/c1-10(2)9-20-12-6-4-11(5-7-12)13(15(18)19)8-14(17)16-3/h4-7,10,13H,8-9H2,1-3H3,(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)=25.7954 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -2.38638	SlogP: 0.691	Reactive groups: 0

Topological Properties
Globularity: 0.0466297	Sterimol/B1: 2.61557	Sterimol/B2: 2.97418	Sterimol/B3: 4.61623
Sterimol/B4: 5.37423	Sterimol/L: 17.6558

Surface and Volume Properties
Accessible surface: 544.809	Positive charged surface: 363.297	Negative charged surface: 181.511	Volume: 275.25
Hydrophobic surface: 394.69	Hydrophilic surface: 150.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00333541
ASINEX-ZINC04411521