MMsINC Database Search


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MMsINC code: MMs02864222

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

O=C(CCCC(C(=O)[O-])C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H18O3/c1-12(17(19)20)5-4-8-16(18)15-10-9-13-6-2-3-7-14(13)11-15/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0502 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -4.19311	SlogP: 2.5788	Reactive groups: 0

Topological Properties
Globularity: 0.0195324	Sterimol/B1: 2.43016	Sterimol/B2: 3.07896	Sterimol/B3: 3.80235
Sterimol/B4: 5.1985	Sterimol/L: 17.9198

Surface and Volume Properties
Accessible surface: 527.577	Positive charged surface: 285.396	Negative charged surface: 229.678	Volume: 271.75
Hydrophobic surface: 393.939	Hydrophilic surface: 133.638

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

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Parent related molecule:

MMs02864221
PUBCHEM-ZINC02043982