MMsINC Database Search


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MMsINC code: MMs01731288

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC(=O)C(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H13NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9322 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.78934	SlogP: 2.43107	Reactive groups: 0

Topological Properties
Globularity: 0.0817759	Sterimol/B1: 2.33256	Sterimol/B2: 3.21712	Sterimol/B3: 3.92517
Sterimol/B4: 5.78711	Sterimol/L: 12.7664

Surface and Volume Properties
Accessible surface: 406.418	Positive charged surface: 243.441	Negative charged surface: 160.628	Volume: 201.875
Hydrophobic surface: 250.777	Hydrophilic surface: 155.641

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01731289
IBS-ZINC00178385