MMsINC Database Search


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MMsINC code: MMs02330154

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C(=O)C)c1ccc(cc1)CC(C(O)=O)c1ccccc1

InChI:

InChI=1/C17H16O4/c1-12(18)21-15-9-7-13(8-10-15)11-16(17(19)20)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9274 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.4732	SlogP: 3.02277	Reactive groups: 0

Topological Properties
Globularity: 0.103904	Sterimol/B1: 3.35116	Sterimol/B2: 3.70476	Sterimol/B3: 4.7187
Sterimol/B4: 5.13213	Sterimol/L: 15.1471

Surface and Volume Properties
Accessible surface: 521.659	Positive charged surface: 303.011	Negative charged surface: 218.648	Volume: 271.25
Hydrophobic surface: 392.041	Hydrophilic surface: 129.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02330155
NCID-ZINC01700401