MMsINC Database Search


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MMsINC code: MMs02380642

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C)c1cc2c(CC2CN)cc1OC

InChI:

InChI=1/C11H15NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3,6,12H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5104 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.27046	SlogP: 1.30217	Reactive groups: 0

Topological Properties
Globularity: 0.0619189	Sterimol/B1: 1.97231	Sterimol/B2: 2.63907	Sterimol/B3: 3.36496
Sterimol/B4: 7.55513	Sterimol/L: 12.6033

Surface and Volume Properties
Accessible surface: 422.624	Positive charged surface: 303.724	Negative charged surface: 64.6453	Volume: 198.375
Hydrophobic surface: 341.879	Hydrophilic surface: 80.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02380643
NCID-ZINC03590957