MMsINC Database Search


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MMsINC code: MMs01600811

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)c1ccc(OC)cc1C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C20H21NO6/c1-12(22)14-6-5-7-15(10-14)21-19(23)13(2)27-20(24)17-11-16(25-3)8-9-18(17)26-4/h5-11,13H,1-4H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.332 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.50328	SlogP: 3.0904	Reactive groups: 0

Topological Properties
Globularity: 0.0621269	Sterimol/B1: 2.20203	Sterimol/B2: 2.4166	Sterimol/B3: 5.76837
Sterimol/B4: 9.01553	Sterimol/L: 16.7648

Surface and Volume Properties
Accessible surface: 661.448	Positive charged surface: 440.324	Negative charged surface: 221.124	Volume: 349.25
Hydrophobic surface: 522.132	Hydrophilic surface: 139.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.