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MMsINC code: MMs02390457

Type: Neutral
Formula: C₁₈H₁₂O₅

SMILES:

O=C1c2c(C3c4c(cccc4)C1(C(O)=O)C3C(O)=O)cccc2

InChI:

InChI=1/C18H12O5/c19-15-10-6-2-1-5-9(10)13-11-7-3-4-8-12(11)18(15,17(22)23)14(13)16(20)21/h1-8,13-14H,(H,20,21)(H,22,23)/t13-,14+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3523 kcal/mol

Physical Properties
Molecular Weight: 308.289 g/mol	logS: -3.19727	SlogP: 2.0516	Reactive groups: 0

Topological Properties
Globularity: 0.344001	Sterimol/B1: 3.68555	Sterimol/B2: 3.7	Sterimol/B3: 4.69346
Sterimol/B4: 6.39627	Sterimol/L: 11.324

Surface and Volume Properties
Accessible surface: 475.1	Positive charged surface: 256.991	Negative charged surface: 218.109	Volume: 267.375
Hydrophobic surface: 307.073	Hydrophilic surface: 168.027

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02390458
NCID-ZINC04536722