MMsINC Database Search


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MMsINC code: MMs02552950

Type: Ionized
Formula: C₁₅H₂₀NO₆-

SMILES:

O(C)c1ccccc1C(O)C(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C15H21NO6/c1-15(2,3)22-14(20)16-11(13(18)19)12(17)9-7-5-6-8-10(9)21-4/h5-8,11-12,17H,1-4H3,(H,16,20)(H,18,19)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8263 kcal/mol

Physical Properties
Molecular Weight: 310.326 g/mol	logS: -2.69359	SlogP: 0.4673	Reactive groups: 0

Topological Properties
Globularity: 0.299236	Sterimol/B1: 2.81912	Sterimol/B2: 5.66457	Sterimol/B3: 5.70437
Sterimol/B4: 5.9697	Sterimol/L: 11.9286

Surface and Volume Properties
Accessible surface: 520.351	Positive charged surface: 337.898	Negative charged surface: 182.453	Volume: 292
Hydrophobic surface: 335.862	Hydrophilic surface: 184.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02552949
OAKWOOD-ZINC04299311