MMsINC Database Search


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MMsINC code: MMs00923678

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

OC1(CCN(CC1)C(OCC)=O)c1cc(C)c(cc1C)C

InChI:

InChI=1/C17H25NO3/c1-5-21-16(19)18-8-6-17(20,7-9-18)15-11-13(3)12(2)10-14(15)4/h10-11,20H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6461 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -3.60065	SlogP: 3.36326	Reactive groups: 0

Topological Properties
Globularity: 0.0984265	Sterimol/B1: 2.30437	Sterimol/B2: 4.39347	Sterimol/B3: 5.03435
Sterimol/B4: 5.79041	Sterimol/L: 16.6851

Surface and Volume Properties
Accessible surface: 548.849	Positive charged surface: 389.89	Negative charged surface: 158.959	Volume: 297.375
Hydrophobic surface: 466.581	Hydrophilic surface: 82.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.