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MMsINC code: MMs03346530

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

OC(=O)C(C(Cc1ccccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H16O4/c18-16(19)14(11-12-7-3-1-4-8-12)15(17(20)21)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,18,19)(H,20,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.809 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -2.872	SlogP: 2.79827	Reactive groups: 0

Topological Properties
Globularity: 0.157195	Sterimol/B1: 3.28912	Sterimol/B2: 3.3206	Sterimol/B3: 3.96845
Sterimol/B4: 6.51447	Sterimol/L: 12.8862

Surface and Volume Properties
Accessible surface: 504.11	Positive charged surface: 275.142	Negative charged surface: 228.968	Volume: 273.25
Hydrophobic surface: 358.264	Hydrophilic surface: 145.846

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03346531
PUBCHEM-ZINC05683458