MMsINC Database Search


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MMsINC code: MMs02585365

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O(C)c1ccc(cc1)C(=O)C(OC(=O)CN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C20H17NO6/c1-12(18(23)13-7-9-14(26-2)10-8-13)27-17(22)11-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-10,12H,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2711 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -4.81974	SlogP: 2.1058	Reactive groups: 1

Topological Properties
Globularity: 0.0608779	Sterimol/B1: 2.02537	Sterimol/B2: 2.95464	Sterimol/B3: 6.03711
Sterimol/B4: 6.31727	Sterimol/L: 18.9379

Surface and Volume Properties
Accessible surface: 634.39	Positive charged surface: 369.737	Negative charged surface: 264.653	Volume: 331.625
Hydrophobic surface: 457.746	Hydrophilic surface: 176.644

Pharmacophoric Properties
Hydrogen bond donors: 0	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.