MMsINC Database Search


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MMsINC code: MMs02783688

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1ccc(OC)cc1C(NC(=O)c1ccccc1C)C

InChI:

InChI=1/C18H21NO3/c1-12-7-5-6-8-15(12)18(20)19-13(2)16-11-14(21-3)9-10-17(16)22-4/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5962 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.2008	SlogP: 3.59872	Reactive groups: 0

Topological Properties
Globularity: 0.0669467	Sterimol/B1: 2.58263	Sterimol/B2: 3.93366	Sterimol/B3: 4.90441
Sterimol/B4: 7.93778	Sterimol/L: 14.3677

Surface and Volume Properties
Accessible surface: 564.452	Positive charged surface: 388.286	Negative charged surface: 176.166	Volume: 302.375
Hydrophobic surface: 511.848	Hydrophilic surface: 52.604

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.