MMsINC Database Search


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MMsINC code: MMs01591425

Type: Neutral
Formula: C₁₈H₁₅NO₆

SMILES:

O1c2cc(C(=O)C)c(NC(=O)COC(=O)c3ccccc3)cc2OC1

InChI:

InChI=1/C18H15NO6/c1-11(20)13-7-15-16(25-10-24-15)8-14(13)19-17(21)9-23-18(22)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7975 kcal/mol

Physical Properties
Molecular Weight: 341.319 g/mol	logS: -4.03041	SlogP: 2.4134	Reactive groups: 0

Topological Properties
Globularity: 0.0262038	Sterimol/B1: 2.47224	Sterimol/B2: 2.54676	Sterimol/B3: 4.12612
Sterimol/B4: 8.72319	Sterimol/L: 17.1562

Surface and Volume Properties
Accessible surface: 583.547	Positive charged surface: 356.42	Negative charged surface: 227.127	Volume: 303.875
Hydrophobic surface: 424.393	Hydrophilic surface: 159.154

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