MMsINC Database Search


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MMsINC code: MMs02382816

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1cc(cc(O)c1)C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C15H12O4/c16-12-4-1-10(2-5-12)3-6-15(19)11-7-13(17)9-14(18)8-11/h1-9,16-18H/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8027 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.87766	SlogP: 2.6995	Reactive groups: 1

Topological Properties
Globularity: 0.00393319	Sterimol/B1: 2.12913	Sterimol/B2: 2.37174	Sterimol/B3: 2.89839
Sterimol/B4: 6.09286	Sterimol/L: 15.7369

Surface and Volume Properties
Accessible surface: 485.295	Positive charged surface: 258.703	Negative charged surface: 226.592	Volume: 238.625
Hydrophobic surface: 296.342	Hydrophilic surface: 188.953

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.