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MMsINC code: MMs02858977

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(C(=O)C(O)(C#CC(C)=C)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C19H23NO3/c1-15(2)9-12-19(22,16-7-5-4-6-8-16)18(21)23-17-10-13-20(3)14-11-17/h4-8,17,22H,1,10-11,13-14H2,2-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8528 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.39611	SlogP: 2.40261	Reactive groups: 0

Topological Properties
Globularity: 0.0829068	Sterimol/B1: 2.2597	Sterimol/B2: 3.63134	Sterimol/B3: 4.37326
Sterimol/B4: 10.4181	Sterimol/L: 15.1673

Surface and Volume Properties
Accessible surface: 613.128	Positive charged surface: 410.634	Negative charged surface: 202.494	Volume: 325.5
Hydrophobic surface: 519.116	Hydrophilic surface: 94.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02858978
PUBCHEM-ZINC02031690