MMsINC Database Search


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MMsINC code: MMs00791187

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)COC(=O)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C20H21NO5/c1-14(22)21-18(12-15-6-4-3-5-7-15)20(24)26-13-19(23)16-8-10-17(25-2)11-9-16/h3-11,18H,12-13H2,1-2H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.893 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.15764	SlogP: 2.16847	Reactive groups: 0

Topological Properties
Globularity: 0.0189909	Sterimol/B1: 2.22094	Sterimol/B2: 2.63384	Sterimol/B3: 3.4253
Sterimol/B4: 8.8167	Sterimol/L: 20.2587

Surface and Volume Properties
Accessible surface: 639.992	Positive charged surface: 397.239	Negative charged surface: 242.753	Volume: 340.375
Hydrophobic surface: 530.971	Hydrophilic surface: 109.021

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.