MMsINC Database Search


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MMsINC code: MMs02601376

Type: Neutral
Formula: C₂₀H₁₂O₄

SMILES:

OC(=O)C(=Cc1c2c3c4c(cc2)cccc4ccc3cc1)C(O)=O

InChI:

InChI=1/C20H12O4/c21-19(22)16(20(23)24)10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)18(13)17(11)12/h1-10H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.052 kcal/mol

Physical Properties
Molecular Weight: 316.312 g/mol	logS: -6.95067	SlogP: 4.1366	Reactive groups: 0

Topological Properties
Globularity: 0.0381707	Sterimol/B1: 3.00007	Sterimol/B2: 3.27498	Sterimol/B3: 3.6914
Sterimol/B4: 6.50201	Sterimol/L: 15.5334

Surface and Volume Properties
Accessible surface: 516.92	Positive charged surface: 265.825	Negative charged surface: 216.367	Volume: 283.75
Hydrophobic surface: 352.464	Hydrophilic surface: 164.456

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02601377
OTAVA-ZINC05553334