MMsINC Database Search


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MMsINC code: MMs00497007

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O1C2(CCCCC2)C(CC1=O)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H21NO3/c1-12-6-5-7-13(10-12)18-16(20)14-11-15(19)21-17(14)8-3-2-4-9-17/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.539 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -3.72744	SlogP: 3.19952	Reactive groups: 0

Topological Properties
Globularity: 0.092779	Sterimol/B1: 2.83897	Sterimol/B2: 2.86397	Sterimol/B3: 4.09195
Sterimol/B4: 6.63643	Sterimol/L: 13.8926

Surface and Volume Properties
Accessible surface: 520.865	Positive charged surface: 337.253	Negative charged surface: 183.612	Volume: 282.75
Hydrophobic surface: 435.752	Hydrophilic surface: 85.113

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