MMsINC Database Search


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MMsINC code: MMs00482385

Type: Ionized
Formula: C₁₄H₁₆NO₆-

SMILES:

O(Cc1ccccc1)C(=O)NC(CCC(OC)=O)C(=O)[O-]

InChI:

InChI=1/C14H17NO6/c1-20-12(16)8-7-11(13(17)18)15-14(19)21-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.366 kcal/mol

Physical Properties
Molecular Weight: 294.283 g/mol	logS: -2.35598	SlogP: 0.2509	Reactive groups: 1

Topological Properties
Globularity: 0.0455508	Sterimol/B1: 2.31706	Sterimol/B2: 3.05003	Sterimol/B3: 3.76606
Sterimol/B4: 8.82122	Sterimol/L: 16.5434

Surface and Volume Properties
Accessible surface: 556.333	Positive charged surface: 340.602	Negative charged surface: 215.73	Volume: 269.125
Hydrophobic surface: 380.201	Hydrophilic surface: 176.132

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:

MMs00482384
BACHEM-ZINC01583328