MMsINC Database Search


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MMsINC code: MMs00622805

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0636 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.05409	SlogP: 3.6788	Reactive groups: 0

Topological Properties
Globularity: 0.050778	Sterimol/B1: 2.60133	Sterimol/B2: 3.03819	Sterimol/B3: 4.87229
Sterimol/B4: 7.05519	Sterimol/L: 17.8296

Surface and Volume Properties
Accessible surface: 597.068	Positive charged surface: 396.65	Negative charged surface: 200.418	Volume: 305.5
Hydrophobic surface: 493.204	Hydrophilic surface: 103.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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.