MMsINC Database Search


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MMsINC code: MMs00039102

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O(C)c1cc(c2c(C(O)C(CC2)C(C(=O)NC2CC2)C)c1C)C

InChI:

InChI=1/C19H27NO3/c1-10-9-16(23-4)12(3)17-14(10)7-8-15(18(17)21)11(2)19(22)20-13-5-6-13/h9,11,13,15,18,21H,5-8H2,1-4H3,(H,20,22)/t11-,15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9164 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -3.42473	SlogP: 2.91801	Reactive groups: 0

Topological Properties
Globularity: 0.0495248	Sterimol/B1: 2.51165	Sterimol/B2: 2.95072	Sterimol/B3: 4.09892
Sterimol/B4: 7.3083	Sterimol/L: 15.8682

Surface and Volume Properties
Accessible surface: 585.79	Positive charged surface: 422.079	Negative charged surface: 163.712	Volume: 327.375
Hydrophobic surface: 463.155	Hydrophilic surface: 122.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.