MMsINC Database Search


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MMsINC code: MMs00577684

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(CC)c1cc2c(cc1C(=O)N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1074 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.89247	SlogP: 2.3374	Reactive groups: 0

Topological Properties
Globularity: 0.0137314	Sterimol/B1: 2.37594	Sterimol/B2: 2.3771	Sterimol/B3: 3.29934
Sterimol/B4: 7.15242	Sterimol/L: 12.8927

Surface and Volume Properties
Accessible surface: 429.572	Positive charged surface: 263.654	Negative charged surface: 155.1	Volume: 211.625
Hydrophobic surface: 309.158	Hydrophilic surface: 120.414

Pharmacophoric Properties
Hydrogen bond donors: 1	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.