MMsINC Database Search


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MMsINC code: MMs00613441

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

OC1=C(CC(=O)c2ccccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H12O4/c19-15(11-6-2-1-3-7-11)10-14-16(20)12-8-4-5-9-13(12)17(21)18(14)22/h1-9,22H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9077 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -4.3142	SlogP: 3.1507	Reactive groups: 1

Topological Properties
Globularity: 0.0645089	Sterimol/B1: 3.50346	Sterimol/B2: 3.66747	Sterimol/B3: 3.77419
Sterimol/B4: 5.28432	Sterimol/L: 16.5146

Surface and Volume Properties
Accessible surface: 506.04	Positive charged surface: 259.101	Negative charged surface: 246.939	Volume: 267.625
Hydrophobic surface: 379.477	Hydrophilic surface: 126.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.