MMsINC Database Search


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MMsINC code: MMs00075557

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

OC(=O)C1(CCC(C(=O)Nc2ccc(cc2)C)C1(C)C)C

InChI:

InChI=1/C17H23NO3/c1-11-5-7-12(8-6-11)18-14(19)13-9-10-17(4,15(20)21)16(13,2)3/h5-8,13H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.906 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.55605	SlogP: 3.46062	Reactive groups: 0

Topological Properties
Globularity: 0.0905312	Sterimol/B1: 3.17278	Sterimol/B2: 3.92314	Sterimol/B3: 3.93682
Sterimol/B4: 4.10086	Sterimol/L: 15.4033

Surface and Volume Properties
Accessible surface: 516.624	Positive charged surface: 323.015	Negative charged surface: 193.609	Volume: 290.375
Hydrophobic surface: 376.7	Hydrophilic surface: 139.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00075558
ASINEX-ZINC00103703