MMsINC Database Search


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MMsINC code: MMs02311611

Type: Ionized
Formula: C₂₀H₁₃O₃-

SMILES:

O(C1(c2c(-c3c1cccc3)cccc2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H14O3/c21-19(22)20(23-14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)20/h1-13H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.471 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -6.00823	SlogP: 3.051	Reactive groups: 0

Topological Properties
Globularity: 0.393251	Sterimol/B1: 2.42901	Sterimol/B2: 2.9294	Sterimol/B3: 7.01097
Sterimol/B4: 7.33866	Sterimol/L: 12.5387

Surface and Volume Properties
Accessible surface: 501.858	Positive charged surface: 252.338	Negative charged surface: 245.23	Volume: 288.25
Hydrophobic surface: 427.589	Hydrophilic surface: 74.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02311610
NCID-ZINC01676411