MMsINC Database Search


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MMsINC code: MMs02386374

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O(C(=O)C(C=O)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C13H13NO3/c1-2-17-13(16)11(8-15)10-7-14-12-6-4-3-5-9(10)12/h3-8,11,14H,2H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6471 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.3523	SlogP: 2.0135	Reactive groups: 1

Topological Properties
Globularity: 0.101263	Sterimol/B1: 2.86555	Sterimol/B2: 3.69321	Sterimol/B3: 4.82369
Sterimol/B4: 5.39794	Sterimol/L: 14.5282

Surface and Volume Properties
Accessible surface: 461.25	Positive charged surface: 276.125	Negative charged surface: 179.789	Volume: 221.125
Hydrophobic surface: 313.046	Hydrophilic surface: 148.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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.