MMsINC Database Search


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MMsINC code: MMs01292358

Type: Neutral
Formula: C₁₅H₁₀O₃

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)C(=O)C

InChI:

InChI=1/C15H10O3/c1-9(16)12-8-14(17)18-13-7-6-10-4-2-3-5-11(10)15(12)13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.284 kcal/mol

Physical Properties
Molecular Weight: 238.242 g/mol	logS: -4.99718	SlogP: 2.7312	Reactive groups: 1

Topological Properties
Globularity: 0.0511312	Sterimol/B1: 2.33687	Sterimol/B2: 2.43208	Sterimol/B3: 4.0516
Sterimol/B4: 7.88842	Sterimol/L: 11.6086

Surface and Volume Properties
Accessible surface: 418.168	Positive charged surface: 202.968	Negative charged surface: 204.885	Volume: 218.75
Hydrophobic surface: 320.188	Hydrophilic surface: 97.98

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