MMsINC Database Search


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MMsINC code: MMs02855711

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

Oc1ccc(NC(=O)C=C(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5375 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.38205	SlogP: 2.2969	Reactive groups: 0

Topological Properties
Globularity: 0.0421034	Sterimol/B1: 2.20663	Sterimol/B2: 2.36604	Sterimol/B3: 3.64383
Sterimol/B4: 5.12256	Sterimol/L: 14.0756

Surface and Volume Properties
Accessible surface: 415.855	Positive charged surface: 259.062	Negative charged surface: 156.792	Volume: 194.125
Hydrophobic surface: 325.152	Hydrophilic surface: 90.703

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.