MMsINC Database Search


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MMsINC code: MMs02906312

Type: Neutral
Formula: C₁₉H₃₁NO₃

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(=O)NCC(C)C

InChI:

InChI=1/C19H31NO3/c1-5-7-12-23-17-10-8-16(13-18(17)22-6-2)9-11-19(21)20-14-15(3)4/h8,10,13,15H,5-7,9,11-12,14H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6433 kcal/mol

Physical Properties
Molecular Weight: 321.461 g/mol	logS: -3.67732	SlogP: 3.96897	Reactive groups: 0

Topological Properties
Globularity: 0.0390698	Sterimol/B1: 2.44104	Sterimol/B2: 2.8943	Sterimol/B3: 4.59529
Sterimol/B4: 9.34769	Sterimol/L: 20.9026

Surface and Volume Properties
Accessible surface: 687.31	Positive charged surface: 511.314	Negative charged surface: 175.996	Volume: 348.625
Hydrophobic surface: 548.77	Hydrophilic surface: 138.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.