MMsINC Database Search


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MMsINC code: MMs02422777

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C(c1ccccc1)c1cc[n+]([O-])cc1)C(=O)C

InChI:

InChI=1/C14H13NO3/c1-11(16)18-14(12-5-3-2-4-6-12)13-7-9-15(17)10-8-13/h2-10,14H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.514 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.61702	SlogP: 2.068	Reactive groups: 0

Topological Properties
Globularity: 0.292423	Sterimol/B1: 2.17441	Sterimol/B2: 3.68288	Sterimol/B3: 3.9456
Sterimol/B4: 9.35973	Sterimol/L: 11.6564

Surface and Volume Properties
Accessible surface: 469.605	Positive charged surface: 231.587	Negative charged surface: 238.019	Volume: 234.375
Hydrophobic surface: 391.771	Hydrophilic surface: 77.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.