MMsINC Database Search


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MMsINC code: MMs02382112

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1c2c(cccc2)C(c2c1cccc2)c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4571 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -5.34862	SlogP: 4.6707	Reactive groups: 0

Topological Properties
Globularity: 0.376486	Sterimol/B1: 2.53785	Sterimol/B2: 5.7897	Sterimol/B3: 6.24661
Sterimol/B4: 6.92341	Sterimol/L: 11.2874

Surface and Volume Properties
Accessible surface: 511.396	Positive charged surface: 271.805	Negative charged surface: 239.592	Volume: 287.75
Hydrophobic surface: 436.627	Hydrophilic surface: 74.769

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02382113
NCID-ZINC03953926