MMsINC Database Search


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MMsINC code: MMs01736938

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6709 kcal/mol

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

Topological Properties
Globularity: 0.0684134	Sterimol/B1: 2.5872	Sterimol/B2: 2.95456	Sterimol/B3: 3.76744
Sterimol/B4: 9.15365	Sterimol/L: 12.5089

Surface and Volume Properties
Accessible surface: 455.244	Positive charged surface: 257.855	Negative charged surface: 186.256	Volume: 237.125
Hydrophobic surface: 369.695	Hydrophilic surface: 85.549

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.