MMsINC Database Search


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MMsINC code: MMs01482480

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CC(=O)NC(CCc1ccccc1)C)c1ccc(cc1OC)C(OC)=O

InChI:

InChI=1/C21H25NO5/c1-15(9-10-16-7-5-4-6-8-16)22-20(23)14-27-18-12-11-17(21(24)26-3)13-19(18)25-2/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.076 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.39829	SlogP: 2.99807	Reactive groups: 0

Topological Properties
Globularity: 0.0425452	Sterimol/B1: 2.38038	Sterimol/B2: 3.01751	Sterimol/B3: 5.76927
Sterimol/B4: 8.3735	Sterimol/L: 20.3982

Surface and Volume Properties
Accessible surface: 703.205	Positive charged surface: 488.768	Negative charged surface: 214.438	Volume: 367.875
Hydrophobic surface: 587.798	Hydrophilic surface: 115.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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.