MMsINC Database Search


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MMsINC code: MMs01791016

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(C)c1cc(OC)c(OC)cc1CCC(NC(=O)Cc1ccccc1)C

InChI:

InChI=1/C21H27NO4/c1-15(22-21(23)12-16-8-6-5-7-9-16)10-11-17-13-19(25-3)20(26-4)14-18(17)24-2/h5-9,13-15H,10-12H2,1-4H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.079 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.10197	SlogP: 3.39234	Reactive groups: 0

Topological Properties
Globularity: 0.0915977	Sterimol/B1: 2.123	Sterimol/B2: 4.16512	Sterimol/B3: 6.92292
Sterimol/B4: 7.60635	Sterimol/L: 19.4813

Surface and Volume Properties
Accessible surface: 681.615	Positive charged surface: 511.83	Negative charged surface: 169.785	Volume: 364.875
Hydrophobic surface: 616.957	Hydrophilic surface: 64.658

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