MMsINC Database Search


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MMsINC code: MMs00587519

Type: Neutral
Formula: C₁₈H₁₂O₃

SMILES:

O1c2c(cc3c(occ3C)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C18H12O3/c1-11-10-20-16-9-17-15(7-13(11)16)14(8-18(19)21-17)12-5-3-2-4-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0564 kcal/mol

Physical Properties
Molecular Weight: 276.291 g/mol	logS: -6.15429	SlogP: 3.90921	Reactive groups: 0

Topological Properties
Globularity: 0.078312	Sterimol/B1: 1.99735	Sterimol/B2: 3.15051	Sterimol/B3: 3.63559
Sterimol/B4: 9.21563	Sterimol/L: 12.7242

Surface and Volume Properties
Accessible surface: 491.528	Positive charged surface: 254.696	Negative charged surface: 231.026	Volume: 262
Hydrophobic surface: 413.635	Hydrophilic surface: 77.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.