MMsINC Database Search


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MMsINC code: MMs01418028

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C21H25NO5/c1-15(12-13-16-8-5-4-6-9-16)22-19(23)14-27-21(24)20-17(25-2)10-7-11-18(20)26-3/h4-11,15H,12-14H2,1-3H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1717 kcal/mol

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

Topological Properties
Globularity: 0.0490459	Sterimol/B1: 2.25755	Sterimol/B2: 2.35947	Sterimol/B3: 5.39572
Sterimol/B4: 9.22723	Sterimol/L: 19.8716

Surface and Volume Properties
Accessible surface: 707.128	Positive charged surface: 484.903	Negative charged surface: 222.225	Volume: 368
Hydrophobic surface: 601	Hydrophilic surface: 106.128

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.