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MMsINC code: MMs02360891

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CCC(O)=O

InChI:

InChI=1/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4151 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.60638	SlogP: 0.7344	Reactive groups: 0

Topological Properties
Globularity: 0.0919953	Sterimol/B1: 2.98395	Sterimol/B2: 3.57907	Sterimol/B3: 3.98125
Sterimol/B4: 6.36794	Sterimol/L: 13.2724

Surface and Volume Properties
Accessible surface: 469.819	Positive charged surface: 257.61	Negative charged surface: 212.209	Volume: 224.75
Hydrophobic surface: 254.193	Hydrophilic surface: 215.626

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02360892
NCID-ZINC01746655