MMsINC Database Search


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MMsINC code: MMs03217650

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC1C=Cc2c(ccc3c2nccc3)C1O

InChI:

InChI=1/C13H11NO2/c15-11-6-5-9-10(13(11)16)4-3-8-2-1-7-14-12(8)9/h1-7,11,13,15-16H/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4574 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.17012	SlogP: 1.7514	Reactive groups: 0

Topological Properties
Globularity: 0.081235	Sterimol/B1: 3.46576	Sterimol/B2: 3.55947	Sterimol/B3: 3.59326
Sterimol/B4: 4.92168	Sterimol/L: 12.0087

Surface and Volume Properties
Accessible surface: 403.33	Positive charged surface: 263.496	Negative charged surface: 134.298	Volume: 203.25
Hydrophobic surface: 286.247	Hydrophilic surface: 117.083

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.