MMsINC Database Search


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MMsINC code: MMs00031038

Type: Neutral
Formula: C₁₉H₂₉NO₄

SMILES:

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

InChI:

InChI=1/C19H29NO4/c1-11-10-16(24-5)13(3)17-14(11)6-7-15(18(17)21)12(2)19(22)20-8-9-23-4/h10,12,15,18,21H,6-9H2,1-5H3,(H,20,22)/t12-,15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4755 kcal/mol

Physical Properties
Molecular Weight: 335.444 g/mol	logS: -3.01499	SlogP: 2.40201	Reactive groups: 0

Topological Properties
Globularity: 0.0442138	Sterimol/B1: 2.77972	Sterimol/B2: 3.54987	Sterimol/B3: 3.72011
Sterimol/B4: 7.3904	Sterimol/L: 17.4625

Surface and Volume Properties
Accessible surface: 620.841	Positive charged surface: 492.979	Negative charged surface: 127.862	Volume: 340.125
Hydrophobic surface: 536.204	Hydrophilic surface: 84.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.