MMsINC Database Search


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MMsINC code: MMs03523127

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1c2c(cc(c1)C)Cc1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2186 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.31664	SlogP: 2.24699	Reactive groups: 0

Topological Properties
Globularity: 0.0240967	Sterimol/B1: 2.54544	Sterimol/B2: 3.01954	Sterimol/B3: 3.27394
Sterimol/B4: 5.79442	Sterimol/L: 13.7198

Surface and Volume Properties
Accessible surface: 451.255	Positive charged surface: 285.811	Negative charged surface: 165.444	Volume: 232.375
Hydrophobic surface: 289.126	Hydrophilic surface: 162.129

Pharmacophoric Properties
Hydrogen bond donors: 3	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.