MMsINC Database Search


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MMsINC code: MMs01787607

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)CC)C

InChI:

InChI=1/C16H17NO/c1-3-16(18-2)17-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17/h4-11,16H,3H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0657 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.96782	SlogP: 4.445	Reactive groups: 0

Topological Properties
Globularity: 0.146308	Sterimol/B1: 2.49187	Sterimol/B2: 5.24242	Sterimol/B3: 5.4038
Sterimol/B4: 6.42315	Sterimol/L: 11.3758

Surface and Volume Properties
Accessible surface: 468.762	Positive charged surface: 290.318	Negative charged surface: 168.378	Volume: 252.875
Hydrophobic surface: 447.539	Hydrophilic surface: 21.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.