MMsINC Database Search


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MMsINC code: MMs02544031

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C)c1c(cc(cc1[N+](=O)[O-])C)C(=O)C

InChI:

InChI=1/C10H11NO4/c1-6-4-8(7(2)12)10(15-3)9(5-6)11(13)14/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3537 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -3.01168	SlogP: 2.11442	Reactive groups: 0

Topological Properties
Globularity: 0.0678978	Sterimol/B1: 2.3919	Sterimol/B2: 2.75758	Sterimol/B3: 5.12266
Sterimol/B4: 6.28081	Sterimol/L: 10.9358

Surface and Volume Properties
Accessible surface: 390.719	Positive charged surface: 221.888	Negative charged surface: 168.832	Volume: 190.125
Hydrophobic surface: 286.56	Hydrophilic surface: 104.159

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.