MMsINC Database Search


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MMsINC code: MMs03218117

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC1c2c(-c3c(nccc3)C1O)cccc2

InChI:

InChI=1/C13H11NO2/c15-12-10-5-2-1-4-8(10)9-6-3-7-14-11(9)13(12)16/h1-7,12-13,15-16H/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3158 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.39692	SlogP: 2.02	Reactive groups: 0

Topological Properties
Globularity: 0.122591	Sterimol/B1: 2.43779	Sterimol/B2: 3.37391	Sterimol/B3: 3.88957
Sterimol/B4: 6.2261	Sterimol/L: 12.0461

Surface and Volume Properties
Accessible surface: 399.822	Positive charged surface: 244.26	Negative charged surface: 147.652	Volume: 200.5
Hydrophobic surface: 298.982	Hydrophilic surface: 100.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.