MMsINC Database Search


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MMsINC code: MMs02202710

Type: Ionized
Formula: C₁₄H₁₆NO₅-

SMILES:

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

InChI:

InChI=1/C14H17NO5/c1-10(16)15-12(14(18)19)7-8-13(17)20-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,16)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0729 kcal/mol

Physical Properties
Molecular Weight: 278.284 g/mol	logS: -2.28652	SlogP: 0.031	Reactive groups: 1

Topological Properties
Globularity: 0.0369515	Sterimol/B1: 2.31969	Sterimol/B2: 2.93876	Sterimol/B3: 3.40981
Sterimol/B4: 7.54197	Sterimol/L: 15.6297

Surface and Volume Properties
Accessible surface: 539.722	Positive charged surface: 298.933	Negative charged surface: 240.789	Volume: 262.25
Hydrophobic surface: 368.527	Hydrophilic surface: 171.195

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:

MMs02202709
NANOSIN-ZINC03108635