MMsINC Database Search


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MMsINC code: MMs00031102

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(C)c1cc(c2c(CC(CC2)C(C(=O)NCCOC)C)c1C)C

InChI:

InChI=1/C19H29NO3/c1-12-10-18(23-5)14(3)17-11-15(6-7-16(12)17)13(2)19(21)20-8-9-22-4/h10,13,15H,6-9,11H2,1-5H3,(H,20,21)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2328 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -3.9059	SlogP: 2.81558	Reactive groups: 0

Topological Properties
Globularity: 0.0388994	Sterimol/B1: 2.79193	Sterimol/B2: 3.50844	Sterimol/B3: 3.76755
Sterimol/B4: 7.39081	Sterimol/L: 17.4624

Surface and Volume Properties
Accessible surface: 617.252	Positive charged surface: 494.94	Negative charged surface: 122.312	Volume: 334.625
Hydrophobic surface: 558.711	Hydrophilic surface: 58.541

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