MMsINC Database Search


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MMsINC code: MMs02875088

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(N=C=O)Cc1cc(ccc1)-c1cc(ccc1)CCC

InChI:

InChI=1/C17H17NO2/c1-2-5-14-6-3-8-16(10-14)17-9-4-7-15(11-17)12-20-18-13-19/h3-4,6-11H,2,5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9251 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -5.32275	SlogP: 4.33987	Reactive groups: 1

Topological Properties
Globularity: 0.0601884	Sterimol/B1: 3.74114	Sterimol/B2: 3.78081	Sterimol/B3: 4.35145
Sterimol/B4: 5.95376	Sterimol/L: 17.2077

Surface and Volume Properties
Accessible surface: 544.921	Positive charged surface: 315.601	Negative charged surface: 218.963	Volume: 276.625
Hydrophobic surface: 397.802	Hydrophilic surface: 147.119

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

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.