MMsINC Database Search


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MMsINC code: MMs01466984

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)COC(=O)CCOc1cc(ccc1)C

InChI:

InChI=1/C21H25NO6/c1-15-5-4-6-17(11-15)27-10-9-21(24)28-14-20(23)22-13-16-7-8-18(25-2)19(12-16)26-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5651 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.2405	SlogP: 2.90712	Reactive groups: 1

Topological Properties
Globularity: 0.0345507	Sterimol/B1: 3.65624	Sterimol/B2: 4.688	Sterimol/B3: 4.71001
Sterimol/B4: 4.80288	Sterimol/L: 24.4679

Surface and Volume Properties
Accessible surface: 741.757	Positive charged surface: 525.121	Negative charged surface: 216.636	Volume: 374.875
Hydrophobic surface: 620.746	Hydrophilic surface: 121.011

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.