MMsINC Database Search


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MMsINC code: MMs01273629

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(CC)c1cc(ccc1OCC(C)C)\C=C\C(=O)NC(C)(C)C

InChI:

InChI=1/C19H29NO3/c1-7-22-17-12-15(8-10-16(17)23-13-14(2)3)9-11-18(21)20-19(4,5)6/h8-12,14H,7,13H2,1-6H3,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0804 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -4.17718	SlogP: 4.048	Reactive groups: 0

Topological Properties
Globularity: 0.0283771	Sterimol/B1: 2.49924	Sterimol/B2: 3.46585	Sterimol/B3: 3.78076
Sterimol/B4: 9.95033	Sterimol/L: 18.5426

Surface and Volume Properties
Accessible surface: 659.535	Positive charged surface: 457.193	Negative charged surface: 202.342	Volume: 343.125
Hydrophobic surface: 503.715	Hydrophilic surface: 155.82

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.