MMsINC Database Search


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MMsINC code: MMs02337200

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O(C)c1ccc(cc1)C1(CC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H16O3/c1-20-14-9-7-13(8-10-14)17(11-15(17)16(18)19)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)/p-1/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3854 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -3.35069	SlogP: 1.7511	Reactive groups: 0

Topological Properties
Globularity: 0.209098	Sterimol/B1: 3.58118	Sterimol/B2: 4.03724	Sterimol/B3: 4.5795
Sterimol/B4: 5.58241	Sterimol/L: 13.5733

Surface and Volume Properties
Accessible surface: 497.809	Positive charged surface: 289.886	Negative charged surface: 207.924	Volume: 267.625
Hydrophobic surface: 396.674	Hydrophilic surface: 101.135

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

search links for this molecule:

Parent related molecule:

MMs02337199
NCID-ZINC01709902