MMsINC Database Search


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MMsINC code: MMs01396038

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1ccc(OC)cc1NC(=O)COC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C21H25NO6/c1-4-5-12-27-16-8-6-15(7-9-16)21(24)28-14-20(23)22-18-13-17(25-2)10-11-19(18)26-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.532 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.95838	SlogP: 3.6782	Reactive groups: 0

Topological Properties
Globularity: 0.0167995	Sterimol/B1: 3.22686	Sterimol/B2: 3.50224	Sterimol/B3: 4.56861
Sterimol/B4: 7.99733	Sterimol/L: 21.4979

Surface and Volume Properties
Accessible surface: 727.203	Positive charged surface: 527.933	Negative charged surface: 199.271	Volume: 374.25
Hydrophobic surface: 599.992	Hydrophilic surface: 127.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.