MMsINC Database Search


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MMsINC code: MMs02708572

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

OC(c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C16H15NO/c1-11-15(13-9-5-6-10-14(13)17-11)16(18)12-7-3-2-4-8-12/h2-10,16-18H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5744 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.52709	SlogP: 3.65352	Reactive groups: 0

Topological Properties
Globularity: 0.168642	Sterimol/B1: 2.29024	Sterimol/B2: 3.28803	Sterimol/B3: 4.19696
Sterimol/B4: 8.11861	Sterimol/L: 11.8886

Surface and Volume Properties
Accessible surface: 446.349	Positive charged surface: 244.461	Negative charged surface: 198.217	Volume: 244.125
Hydrophobic surface: 382.904	Hydrophilic surface: 63.445

Pharmacophoric Properties
Hydrogen bond donors: 2	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.