MMsINC Database Search


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MMsINC code: MMs00836732

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccccc1\C=C\C

InChI:

InChI=1/C17H16O3/c1-2-5-14-6-3-4-7-16(14)20-12-13-8-10-15(11-9-13)17(18)19/h2-11H,12H2,1H3,(H,18,19)/p-1/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0544 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -4.54665	SlogP: 2.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0748608	Sterimol/B1: 2.06944	Sterimol/B2: 3.53387	Sterimol/B3: 3.72948
Sterimol/B4: 9.05339	Sterimol/L: 15.274

Surface and Volume Properties
Accessible surface: 535.124	Positive charged surface: 288.211	Negative charged surface: 246.913	Volume: 271
Hydrophobic surface: 429.217	Hydrophilic surface: 105.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00836731
CHEMDIV-ZINC00185923