MMsINC Database Search


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MMsINC code: MMs02313127

Type: Neutral
Formula: C₂₁H₂₉NO₆

SMILES:

O(C(=O)C(C(C(C(=O)C)C(OCC)=O)c1ccc(N(C)C)cc1)C(=O)C)CC

InChI:

InChI=1/C21H29NO6/c1-7-27-20(25)17(13(3)23)19(18(14(4)24)21(26)28-8-2)15-9-11-16(12-10-15)22(5)6/h9-12,17-19H,7-8H2,1-6H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8462 kcal/mol

Physical Properties
Molecular Weight: 391.464 g/mol	logS: -2.88302	SlogP: 2.3728	Reactive groups: 0

Topological Properties
Globularity: 0.21972	Sterimol/B1: 2.4041	Sterimol/B2: 3.16865	Sterimol/B3: 6.78937
Sterimol/B4: 8.96376	Sterimol/L: 16.7854

Surface and Volume Properties
Accessible surface: 644.642	Positive charged surface: 461.483	Negative charged surface: 183.159	Volume: 385.375
Hydrophobic surface: 520.151	Hydrophilic surface: 124.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.