MMsINC Database Search


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MMsINC code: MMs03457226

Type: Neutral
Formula: C₁₉H₂₅NO₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=C(\C#N)/C(OC)=O)C(C)(C)C

InChI:

InChI=1/C19H25NO3/c1-18(2,3)14-9-12(8-13(11-20)17(22)23-7)10-15(16(14)21)19(4,5)6/h8-10,21H,1-7H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.774 kcal/mol

Physical Properties
Molecular Weight: 315.413 g/mol	logS: -5.7097	SlogP: 4.06718	Reactive groups: 0

Topological Properties
Globularity: 0.204433	Sterimol/B1: 3.4161	Sterimol/B2: 4.01587	Sterimol/B3: 4.08976
Sterimol/B4: 8.31299	Sterimol/L: 13.7788

Surface and Volume Properties
Accessible surface: 558.709	Positive charged surface: 375.431	Negative charged surface: 183.279	Volume: 325.625
Hydrophobic surface: 353.438	Hydrophilic surface: 205.271

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.