MMsINC Database Search


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MMsINC code: MMs01229103

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C18H21NO4/c1-11-6-7-13(8-12(11)2)19-18(20)14-9-16(22-4)17(23-5)10-15(14)21-3/h6-10H,1-5H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.635 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.45385	SlogP: 3.58154	Reactive groups: 0

Topological Properties
Globularity: 0.027888	Sterimol/B1: 2.6597	Sterimol/B2: 3.52908	Sterimol/B3: 5.93898
Sterimol/B4: 6.09687	Sterimol/L: 17.3242

Surface and Volume Properties
Accessible surface: 588.11	Positive charged surface: 441.138	Negative charged surface: 146.973	Volume: 309.625
Hydrophobic surface: 535.187	Hydrophilic surface: 52.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.