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MMsINC code: MMs02860811

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

Oc1cc(ccc1C(O)=O)C(=O)C(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C18H17NO6/c1-11(19-18(24)25-10-12-5-3-2-4-6-12)16(21)13-7-8-14(17(22)23)15(20)9-13/h2-9,11,20H,10H2,1H3,(H,19,24)(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3423 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.64174	SlogP: 2.8544	Reactive groups: 0

Topological Properties
Globularity: 0.0432752	Sterimol/B1: 2.29566	Sterimol/B2: 2.49867	Sterimol/B3: 5.01337
Sterimol/B4: 5.81568	Sterimol/L: 20.0398

Surface and Volume Properties
Accessible surface: 606.91	Positive charged surface: 350.345	Negative charged surface: 256.565	Volume: 311.375
Hydrophobic surface: 364.998	Hydrophilic surface: 241.912

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02860812
PUBCHEM-ZINC02034973