MMsINC Database Search


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MMsINC code: MMs01628021

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(cc(c1)C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C20H21NO6/c1-4-26-19(23)14-9-15(20(24)27-5-2)11-16(10-14)21-18(22)13-7-6-8-17(12-13)25-3/h6-12H,4-5H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5119 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.82313	SlogP: 3.3009	Reactive groups: 0

Topological Properties
Globularity: 0.0171497	Sterimol/B1: 2.5363	Sterimol/B2: 2.85965	Sterimol/B3: 2.89046
Sterimol/B4: 9.65517	Sterimol/L: 19.5001

Surface and Volume Properties
Accessible surface: 688.52	Positive charged surface: 461.059	Negative charged surface: 227.461	Volume: 350.25
Hydrophobic surface: 515.771	Hydrophilic surface: 172.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.