MMsINC Database Search


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MMsINC code: MMs01791017

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4331 kcal/mol

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

Topological Properties
Globularity: 0.0818216	Sterimol/B1: 2.30499	Sterimol/B2: 3.62381	Sterimol/B3: 7.24029
Sterimol/B4: 8.36018	Sterimol/L: 19.8664

Surface and Volume Properties
Accessible surface: 687.448	Positive charged surface: 520.939	Negative charged surface: 166.509	Volume: 364.5
Hydrophobic surface: 619.133	Hydrophilic surface: 68.315

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.