MMsINC Database Search


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MMsINC code: MMs02817298

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

O1C(c2c(cccc2)C1=O)C(O)c1cccnc1

InChI:

InChI=1/C14H11NO3/c16-12(9-4-3-7-15-8-9)13-10-5-1-2-6-11(10)14(17)18-13/h1-8,12-13,16H/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9784 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.19623	SlogP: 2.2177	Reactive groups: 0

Topological Properties
Globularity: 0.054074	Sterimol/B1: 2.56555	Sterimol/B2: 3.14867	Sterimol/B3: 3.37883
Sterimol/B4: 6.19626	Sterimol/L: 14.1339

Surface and Volume Properties
Accessible surface: 440.465	Positive charged surface: 252.794	Negative charged surface: 187.671	Volume: 223.75
Hydrophobic surface: 333.162	Hydrophilic surface: 107.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.