MMsINC Database Search


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MMsINC code: MMs02874908

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(N=C=O)Cc1ccccc1-c1cc(ccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6852 kcal/mol

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

Topological Properties
Globularity: 0.133623	Sterimol/B1: 2.40412	Sterimol/B2: 5.53022	Sterimol/B3: 5.81445
Sterimol/B4: 5.87287	Sterimol/L: 15.1596

Surface and Volume Properties
Accessible surface: 540.072	Positive charged surface: 320.947	Negative charged surface: 214.652	Volume: 277.125
Hydrophobic surface: 399.788	Hydrophilic surface: 140.284

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.