MMsINC Database Search


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MMsINC code: MMs02181645

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C)c1cc2c(CC2C#N)cc1OC

InChI:

InChI=1/C11H11NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.026 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.95647	SlogP: 1.86705	Reactive groups: 0

Topological Properties
Globularity: 0.0805194	Sterimol/B1: 1.97872	Sterimol/B2: 2.95324	Sterimol/B3: 3.47914
Sterimol/B4: 7.53726	Sterimol/L: 11.7658

Surface and Volume Properties
Accessible surface: 407.479	Positive charged surface: 247.623	Negative charged surface: 100.842	Volume: 188.25
Hydrophobic surface: 312.058	Hydrophilic surface: 95.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.