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MMsINC code: MMs02846081

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

Oc1c(cc(cc1C)C(=O)C(CC)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H18O4/c1-3-14(12-7-5-4-6-8-12)17(20)13-9-11(2)16(19)15(10-13)18(21)22/h4-10,14,19H,3H2,1-2H3,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1438 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -4.26452	SlogP: 2.44062	Reactive groups: 0

Topological Properties
Globularity: 0.202326	Sterimol/B1: 2.30977	Sterimol/B2: 3.18853	Sterimol/B3: 5.2993
Sterimol/B4: 8.02547	Sterimol/L: 12.92

Surface and Volume Properties
Accessible surface: 536.053	Positive charged surface: 286.569	Negative charged surface: 249.484	Volume: 291.375
Hydrophobic surface: 386.342	Hydrophilic surface: 149.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02846080
PUBCHEM-ZINC02005752