MMsINC Database Search


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MMsINC code: MMs02177502

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O=C(C(CCC(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O3/c18-16(19)12-11-15(13-7-3-1-4-8-13)17(20)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9648 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -3.7337	SlogP: 2.1832	Reactive groups: 0

Topological Properties
Globularity: 0.154592	Sterimol/B1: 2.17899	Sterimol/B2: 3.52143	Sterimol/B3: 4.1659
Sterimol/B4: 8.68534	Sterimol/L: 13.303

Surface and Volume Properties
Accessible surface: 510.028	Positive charged surface: 258.919	Negative charged surface: 251.109	Volume: 266
Hydrophobic surface: 390.976	Hydrophilic surface: 119.052

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:

MMs02177501
MDPI-ZINC03844247