MMsINC Database Search


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MMsINC code: MMs03547424

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

OC1C(O)c2c(CC1=O)cc1c3c(ccc1c2)cccc3

InChI:

InChI=1/C18H14O3/c19-16-9-12-8-14-11(7-15(12)17(20)18(16)21)6-5-10-3-1-2-4-13(10)14/h1-8,17-18,20-21H,9H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3773 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.22434	SlogP: 2.60797	Reactive groups: 0

Topological Properties
Globularity: 0.0391952	Sterimol/B1: 3.22459	Sterimol/B2: 3.52594	Sterimol/B3: 3.5529
Sterimol/B4: 5.69282	Sterimol/L: 14.2999

Surface and Volume Properties
Accessible surface: 486.041	Positive charged surface: 258.839	Negative charged surface: 205.06	Volume: 261
Hydrophobic surface: 355.31	Hydrophilic surface: 130.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.