MMsINC Database Search


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MMsINC code: MMs02280990

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CC1CC1

InChI:

InChI=1/C11H11NO4/c13-11(16-7-8-1-2-8)9-3-5-10(6-4-9)12(14)15/h3-6,8H,1-2,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5008 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -3.18555	SlogP: 2.1616	Reactive groups: 0

Topological Properties
Globularity: 0.0250283	Sterimol/B1: 2.54101	Sterimol/B2: 2.61354	Sterimol/B3: 3.15101
Sterimol/B4: 5.26469	Sterimol/L: 15.0834

Surface and Volume Properties
Accessible surface: 440.243	Positive charged surface: 222.851	Negative charged surface: 217.392	Volume: 202.75
Hydrophobic surface: 273.877	Hydrophilic surface: 166.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.