MMsINC Database Search


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MMsINC code: MMs00577735

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

Oc1cc(C)c(cc1C(C)C)CNC(=O)c1ccccc1O

InChI:

InChI=1/C18H21NO3/c1-11(2)15-9-13(12(3)8-17(15)21)10-19-18(22)14-6-4-5-7-16(14)20/h4-9,11,20-21H,10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9516 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.23984	SlogP: 3.72602	Reactive groups: 0

Topological Properties
Globularity: 0.12676	Sterimol/B1: 2.44022	Sterimol/B2: 4.20143	Sterimol/B3: 4.26694
Sterimol/B4: 7.81264	Sterimol/L: 15.3637

Surface and Volume Properties
Accessible surface: 564.961	Positive charged surface: 356.149	Negative charged surface: 208.812	Volume: 300.25
Hydrophobic surface: 401.606	Hydrophilic surface: 163.355

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