MMsINC Database Search


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MMsINC code: MMs01412453

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(=O)NC(CCc1ccccc1)C)c1cc(OC)ccc1C(=O)C

InChI:

InChI=1/C21H25NO4/c1-15(9-10-17-7-5-4-6-8-17)22-21(24)14-26-20-13-18(25-3)11-12-19(20)16(2)23/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.962 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.32883	SlogP: 3.41407	Reactive groups: 0

Topological Properties
Globularity: 0.0532645	Sterimol/B1: 2.33609	Sterimol/B2: 2.59216	Sterimol/B3: 5.96137
Sterimol/B4: 8.92439	Sterimol/L: 18.0325

Surface and Volume Properties
Accessible surface: 674.274	Positive charged surface: 443.669	Negative charged surface: 230.605	Volume: 358.625
Hydrophobic surface: 572.256	Hydrophilic surface: 102.018

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.