MMsINC Database Search


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MMsINC code: MMs02582803

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C(\C(O)=O)/c1ccccc1

InChI:

InChI=1/C17H16O4/c1-20-15-9-8-12(11-16(15)21-2)10-14(17(18)19)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,19)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4854 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.73835	SlogP: 3.329	Reactive groups: 0

Topological Properties
Globularity: 0.144816	Sterimol/B1: 2.05484	Sterimol/B2: 2.53042	Sterimol/B3: 5.15123
Sterimol/B4: 8.03175	Sterimol/L: 12.925

Surface and Volume Properties
Accessible surface: 514.362	Positive charged surface: 363.046	Negative charged surface: 151.316	Volume: 275.5
Hydrophobic surface: 405.523	Hydrophilic surface: 108.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02582804
OTAVA-ZINC04136941