MMsINC Database Search


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MMsINC code: MMs02334451

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)C(CNC(=O)C)c1ccccc1

InChI:

InChI=1/C18H21NO3/c1-13(20)19-12-16(14-7-5-4-6-8-14)15-9-10-17(21-2)18(11-15)22-3/h4-11,16H,12H2,1-3H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0824 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.34306	SlogP: 2.9718	Reactive groups: 0

Topological Properties
Globularity: 0.287503	Sterimol/B1: 2.06413	Sterimol/B2: 3.59592	Sterimol/B3: 5.76537
Sterimol/B4: 8.19051	Sterimol/L: 14.8237

Surface and Volume Properties
Accessible surface: 576.74	Positive charged surface: 404.819	Negative charged surface: 171.922	Volume: 302.75
Hydrophobic surface: 509.865	Hydrophilic surface: 66.875

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.