MMsINC Database Search


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MMsINC code: MMs03237852

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)/C(=C/c1cc(N)ccc1)/CC

InChI:

InChI=1/C11H13NO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-7H,2,12H2,1H3,(H,13,14)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7505 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.11315	SlogP: 2.1468	Reactive groups: 0

Topological Properties
Globularity: 0.0781975	Sterimol/B1: 2.7018	Sterimol/B2: 3.43827	Sterimol/B3: 3.78253
Sterimol/B4: 4.68962	Sterimol/L: 12.3937

Surface and Volume Properties
Accessible surface: 401.34	Positive charged surface: 264.316	Negative charged surface: 137.024	Volume: 191.75
Hydrophobic surface: 249.817	Hydrophilic surface: 151.523

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: no related molecules available.