MMsINC Database Search


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MMsINC code: MMs02367781

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

O(CCOc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO4/c1-12-2-6-14(7-3-12)19-10-11-20-15-8-4-13(5-9-15)16(17)18/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8034 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -4.54413	SlogP: 3.36102	Reactive groups: 0

Topological Properties
Globularity: 0.0293384	Sterimol/B1: 2.82271	Sterimol/B2: 3.18076	Sterimol/B3: 3.1855
Sterimol/B4: 4.13373	Sterimol/L: 18.2507

Surface and Volume Properties
Accessible surface: 530.359	Positive charged surface: 284.422	Negative charged surface: 245.937	Volume: 259.375
Hydrophobic surface: 438.16	Hydrophilic surface: 92.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.