MMsINC Database Search


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MMsINC code: MMs02257587

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C17H16O3/c1-13(17(18)19)20-16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-13H,1H3,(H,18,19)/p-1/b8-7+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3774 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -4.89294	SlogP: 2.3742	Reactive groups: 0

Topological Properties
Globularity: 0.0245202	Sterimol/B1: 2.24298	Sterimol/B2: 3.09467	Sterimol/B3: 4.83766
Sterimol/B4: 5.01269	Sterimol/L: 18.2339

Surface and Volume Properties
Accessible surface: 537.506	Positive charged surface: 280.711	Negative charged surface: 256.795	Volume: 272.75
Hydrophobic surface: 426.99	Hydrophilic surface: 110.516

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

search links for this molecule:

Parent related molecule:

MMs02257586
NCID-ZINC01605370