MMsINC Database Search


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MMsINC code: MMs01600126

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C21H23NO4/c1-4-5-20(24)22-18-10-8-16(9-11-18)19(23)13-26-21(25)17-7-6-14(2)15(3)12-17/h6-12H,4-5,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4172 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.74014	SlogP: 4.08174	Reactive groups: 0

Topological Properties
Globularity: 0.00740521	Sterimol/B1: 2.75243	Sterimol/B2: 2.96302	Sterimol/B3: 3.04276
Sterimol/B4: 6.47928	Sterimol/L: 22.4732

Surface and Volume Properties
Accessible surface: 671.626	Positive charged surface: 416.835	Negative charged surface: 254.791	Volume: 349.75
Hydrophobic surface: 530.36	Hydrophilic surface: 141.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.