MMsINC Database Search


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MMsINC code: MMs02863444

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

OC(CCC)(C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H18O3/c1-2-12-17(20,16(18)19)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,20H,2,12H2,1H3,(H,18,19)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4988 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -4.88277	SlogP: 2.4027	Reactive groups: 0

Topological Properties
Globularity: 0.0847201	Sterimol/B1: 2.51526	Sterimol/B2: 2.5528	Sterimol/B3: 5.05988
Sterimol/B4: 5.68064	Sterimol/L: 16.6547

Surface and Volume Properties
Accessible surface: 521.21	Positive charged surface: 285.13	Negative charged surface: 231.524	Volume: 273
Hydrophobic surface: 407.836	Hydrophilic surface: 113.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02863443
PUBCHEM-ZINC02042229