MMsINC Database Search


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MMsINC code: MMs02235565

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

OC(=O)c1cc([nH]c1C)-c1ccccc1

InChI:

InChI=1/C12H11NO2/c1-8-10(12(14)15)7-11(13-8)9-5-3-2-4-6-9/h2-7,13H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3364 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.50607	SlogP: 2.68832	Reactive groups: 0

Topological Properties
Globularity: 0.00657565	Sterimol/B1: 2.10238	Sterimol/B2: 2.40067	Sterimol/B3: 2.51221
Sterimol/B4: 6.26148	Sterimol/L: 13.0364

Surface and Volume Properties
Accessible surface: 409.89	Positive charged surface: 222.136	Negative charged surface: 187.754	Volume: 197.25
Hydrophobic surface: 288.81	Hydrophilic surface: 121.08

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02235566
NCID-ZINC01577303