MMsINC Database Search


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MMsINC code: MMs02875283

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

OCCCc1cc(ccc1)-c1cc(ccc1)CC(=O)[O-]

InChI:

InChI=1/C17H18O3/c18-9-3-6-13-4-1-7-15(10-13)16-8-2-5-14(11-16)12-17(19)20/h1-2,4-5,7-8,10-11,18H,3,6,9,12H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7095 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -4.13684	SlogP: 1.57084	Reactive groups: 0

Topological Properties
Globularity: 0.128988	Sterimol/B1: 2.35808	Sterimol/B2: 2.659	Sterimol/B3: 5.84851
Sterimol/B4: 7.23803	Sterimol/L: 15.1053

Surface and Volume Properties
Accessible surface: 541.336	Positive charged surface: 311.233	Negative charged surface: 225.645	Volume: 273.5
Hydrophobic surface: 404.432	Hydrophilic surface: 136.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02875282
PUBCHEM-ZINC02136167