MMsINC Database Search


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MMsINC code: MMs02661483

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)COC)cc1)C

InChI:

InChI=1/C11H13NO4/c1-15-7-10(13)12-9-5-3-8(4-6-9)11(14)16-2/h3-6H,7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1148 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.11134	SlogP: 1.0581	Reactive groups: 0

Topological Properties
Globularity: 0.014721	Sterimol/B1: 2.2866	Sterimol/B2: 2.7228	Sterimol/B3: 2.92198
Sterimol/B4: 5.28465	Sterimol/L: 15.9032

Surface and Volume Properties
Accessible surface: 466.467	Positive charged surface: 340.473	Negative charged surface: 125.994	Volume: 212.375
Hydrophobic surface: 365.481	Hydrophilic surface: 100.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.