MMsINC Database Search


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MMsINC code: MMs01875970

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(n1c2c(c3c1cccc3)cccc2)CCO

InChI:

InChI=1/C15H15NO2/c17-10-9-15(18)16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8,15,17-18H,9-10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5688 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.09289	SlogP: 2.7633	Reactive groups: 0

Topological Properties
Globularity: 0.068547	Sterimol/B1: 2.58308	Sterimol/B2: 2.95708	Sterimol/B3: 3.76793
Sterimol/B4: 9.15367	Sterimol/L: 12.5102

Surface and Volume Properties
Accessible surface: 451.687	Positive charged surface: 255.177	Negative charged surface: 185.842	Volume: 237.375
Hydrophobic surface: 366.699	Hydrophilic surface: 84.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.