MMsINC Database Search


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MMsINC code: MMs02363118

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC(=O)C1Cc2c([nH]c3c2cccc3)C1C

InChI:

InChI=1/C13H13NO2/c1-7-9(13(15)16)6-10-8-4-2-3-5-11(8)14-12(7)10/h2-5,7,9,14H,6H2,1H3,(H,15,16)/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0401 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.00069	SlogP: 2.52827	Reactive groups: 0

Topological Properties
Globularity: 0.146922	Sterimol/B1: 2.46819	Sterimol/B2: 2.55205	Sterimol/B3: 4.81605
Sterimol/B4: 6.22184	Sterimol/L: 11.6721

Surface and Volume Properties
Accessible surface: 418.68	Positive charged surface: 261.008	Negative charged surface: 152.55	Volume: 207.625
Hydrophobic surface: 284.607	Hydrophilic surface: 134.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02363119
NCID-ZINC01753216