MMsINC Database Search


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MMsINC code: MMs01901237

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O1C(COC1Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C17H17NO2/c1-12-11-19-17(20-12)10-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-9,12,17H,10-11H2,1H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0513 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.05753	SlogP: 3.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0759368	Sterimol/B1: 3.26458	Sterimol/B2: 3.89688	Sterimol/B3: 5.47257
Sterimol/B4: 6.17921	Sterimol/L: 13.6217

Surface and Volume Properties
Accessible surface: 501.409	Positive charged surface: 315.275	Negative charged surface: 174.737	Volume: 269.75
Hydrophobic surface: 464.242	Hydrophilic surface: 37.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.