MMsINC Database Search


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MMsINC code: MMs02599819

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

Oc1ccc(cc1C(=O)\C=C\c1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C17H14O4/c1-11-2-8-15(18)14(10-11)16(19)9-5-12-3-6-13(7-4-12)17(20)21/h2-10,18H,1H3,(H,20,21)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4573 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.04488	SlogP: 3.29492	Reactive groups: 1

Topological Properties
Globularity: 0.00389735	Sterimol/B1: 1.969	Sterimol/B2: 2.10143	Sterimol/B3: 2.50348
Sterimol/B4: 7.41422	Sterimol/L: 16.4015

Surface and Volume Properties
Accessible surface: 526.882	Positive charged surface: 282.433	Negative charged surface: 244.449	Volume: 268.75
Hydrophobic surface: 358.49	Hydrophilic surface: 168.392

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

MMs02599820
OTAVA-ZINC05549224