MMsINC Database Search


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MMsINC code: MMs03626679

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O(C)c1cc(C)c(cc1C(C)C)CN1CCCC1C(O)=O

InChI:

InChI=1/C17H25NO3/c1-11(2)14-9-13(12(3)8-16(14)21-4)10-18-7-5-6-15(18)17(19)20/h8-9,11,15H,5-7,10H2,1-4H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5467 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -3.51976	SlogP: 3.44242	Reactive groups: 0

Topological Properties
Globularity: 0.124641	Sterimol/B1: 2.45304	Sterimol/B2: 3.52224	Sterimol/B3: 4.31344
Sterimol/B4: 7.53644	Sterimol/L: 14.0353

Surface and Volume Properties
Accessible surface: 539.74	Positive charged surface: 413.113	Negative charged surface: 126.628	Volume: 301.625
Hydrophobic surface: 418.338	Hydrophilic surface: 121.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.