MMsINC Database Search


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MMsINC code: MMs02305820

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

Oc1cc2c(cc1C(=O)NCC)cccc2

InChI:

InChI=1/C13H13NO2/c1-2-14-13(16)11-7-9-5-3-4-6-10(9)8-12(11)15/h3-8,15H,2H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7006 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.37415	SlogP: 2.2951	Reactive groups: 0

Topological Properties
Globularity: 0.012295	Sterimol/B1: 2.39532	Sterimol/B2: 2.44655	Sterimol/B3: 3.18304
Sterimol/B4: 6.26389	Sterimol/L: 14.2249

Surface and Volume Properties
Accessible surface: 437.784	Positive charged surface: 266.024	Negative charged surface: 159.82	Volume: 212.875
Hydrophobic surface: 335.243	Hydrophilic surface: 102.541

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

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.