MMsINC Database Search


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MMsINC code: MMs01353274

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C20H21NO5/c1-3-15(14-9-5-4-6-10-14)20(24)26-13-18(22)21-17-12-8-7-11-16(17)19(23)25-2/h4-12,15H,3,13H2,1-2H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.472 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.92323	SlogP: 3.1487	Reactive groups: 0

Topological Properties
Globularity: 0.0454821	Sterimol/B1: 2.52847	Sterimol/B2: 3.19131	Sterimol/B3: 5.21282
Sterimol/B4: 7.55169	Sterimol/L: 17.9889

Surface and Volume Properties
Accessible surface: 635.477	Positive charged surface: 419.775	Negative charged surface: 215.702	Volume: 338.625
Hydrophobic surface: 532.43	Hydrophilic surface: 103.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.