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MMsINC code: MMs02214920

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

OC(=O)C1(CCC(C(=O)Nc2ccccc2C)C1(C)C)C

InChI:

InChI=1/C17H23NO3/c1-11-7-5-6-8-13(11)18-14(19)12-9-10-17(4,15(20)21)16(12,2)3/h5-8,12H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.492 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.2426	SlogP: 3.46062	Reactive groups: 0

Topological Properties
Globularity: 0.123115	Sterimol/B1: 1.969	Sterimol/B2: 3.80653	Sterimol/B3: 4.36594
Sterimol/B4: 6.83771	Sterimol/L: 14.1998

Surface and Volume Properties
Accessible surface: 509.289	Positive charged surface: 319.212	Negative charged surface: 190.077	Volume: 287
Hydrophobic surface: 379.351	Hydrophilic surface: 129.938

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

MMs02214921
NCID-ZINC00393579