MMsINC Database Search


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MMsINC code: MMs03006002

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(CCC(C)C)c1ccc(cc1)C1(CC(=O)NC1=O)C

InChI:

InChI=1/C16H21NO3/c1-11(2)8-9-20-13-6-4-12(5-7-13)16(3)10-14(18)17-15(16)19/h4-7,11H,8-10H2,1-3H3,(H,17,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0834 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.69668	SlogP: 2.4157	Reactive groups: 0

Topological Properties
Globularity: 0.0473708	Sterimol/B1: 3.69141	Sterimol/B2: 3.79285	Sterimol/B3: 3.84807
Sterimol/B4: 4.45231	Sterimol/L: 16.7823

Surface and Volume Properties
Accessible surface: 528.22	Positive charged surface: 329.091	Negative charged surface: 199.129	Volume: 275.5
Hydrophobic surface: 351.26	Hydrophilic surface: 176.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.