MMsINC Database Search


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MMsINC code: MMs01509126

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(=O)NC(CCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.318 kcal/mol

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

Topological Properties
Globularity: 0.051649	Sterimol/B1: 2.24137	Sterimol/B2: 2.39355	Sterimol/B3: 5.31184
Sterimol/B4: 9.20073	Sterimol/L: 19.856

Surface and Volume Properties
Accessible surface: 684.387	Positive charged surface: 522.623	Negative charged surface: 161.764	Volume: 366.125
Hydrophobic surface: 615.577	Hydrophilic surface: 68.81

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.