MMsINC Database Search


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MMsINC code: MMs01414123

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H25NO5/c1-14-11-19(15(2)22(14)12-18-5-4-10-26-18)20(23)13-27-21(24)16-6-8-17(25-3)9-7-16/h6-9,11,18H,4-5,10,12-13H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1331 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -3.57527	SlogP: 3.59864	Reactive groups: 0

Topological Properties
Globularity: 0.0269571	Sterimol/B1: 2.41161	Sterimol/B2: 2.79196	Sterimol/B3: 4.85957
Sterimol/B4: 6.5823	Sterimol/L: 21.4752

Surface and Volume Properties
Accessible surface: 668.307	Positive charged surface: 463.632	Negative charged surface: 204.675	Volume: 365
Hydrophobic surface: 581.792	Hydrophilic surface: 86.515

Pharmacophoric Properties
Hydrogen bond donors: 0	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.