MMsINC Database Search


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MMsINC code: MMs02659043

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1ccccc1C(=O)NC1CC1

InChI:

InChI=1/C10H11NO2/c12-9-4-2-1-3-8(9)10(13)11-7-5-6-7/h1-4,7,12H,5-6H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7367 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.72144	SlogP: 1.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0391465	Sterimol/B1: 2.55074	Sterimol/B2: 2.78435	Sterimol/B3: 2.93009
Sterimol/B4: 5.86281	Sterimol/L: 12.2461

Surface and Volume Properties
Accessible surface: 389.182	Positive charged surface: 235.047	Negative charged surface: 154.135	Volume: 178.625
Hydrophobic surface: 265.911	Hydrophilic surface: 123.271

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: no related molecules available.