MMsINC Database Search


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MMsINC code: MMs00277438

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1cc(ccc1)C(=O)NCC(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C18H17NO5/c1-23-15-9-5-8-14(10-15)18(22)19-11-17(21)24-12-16(20)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.621 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.08881	SlogP: 1.8511	Reactive groups: 1

Topological Properties
Globularity: 0.00352916	Sterimol/B1: 2.37559	Sterimol/B2: 2.37648	Sterimol/B3: 4.25276
Sterimol/B4: 4.26827	Sterimol/L: 21.814

Surface and Volume Properties
Accessible surface: 606.899	Positive charged surface: 368.28	Negative charged surface: 238.619	Volume: 305.875
Hydrophobic surface: 470.68	Hydrophilic surface: 136.219

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.