MMsINC Database Search


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MMsINC code: MMs02048015

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

Oc1c(cc(cc1C)C)C(=O)\C=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H16O4/c1-11-9-12(2)17(20)15(10-11)16(19)8-5-13-3-6-14(7-4-13)18(21)22/h3-10,20H,1-2H3,(H,21,22)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3694 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.20535	SlogP: 3.60334	Reactive groups: 1

Topological Properties
Globularity: 0.00542021	Sterimol/B1: 1.969	Sterimol/B2: 2.41629	Sterimol/B3: 2.5046
Sterimol/B4: 7.53658	Sterimol/L: 17.5319

Surface and Volume Properties
Accessible surface: 552.658	Positive charged surface: 307.218	Negative charged surface: 245.44	Volume: 286.875
Hydrophobic surface: 391.678	Hydrophilic surface: 160.98

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02048016
IFLAB-ZINC04368335