MMsINC Database Search


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MMsINC code: MMs02820035

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

OC(=O)c1n(ccc1)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.757 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -1.82876	SlogP: 2.48392	Reactive groups: 0

Topological Properties
Globularity: 0.23034	Sterimol/B1: 2.30769	Sterimol/B2: 2.42391	Sterimol/B3: 4.78339
Sterimol/B4: 5.48271	Sterimol/L: 11.2872

Surface and Volume Properties
Accessible surface: 393.549	Positive charged surface: 212.178	Negative charged surface: 181.371	Volume: 196.75
Hydrophobic surface: 300.041	Hydrophilic surface: 93.508

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

MMs02820036
PUBCHEM-ZINC01753229