MMsINC Database Search


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MMsINC code: MMs02091897

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1ccc(O)cc1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9462 kcal/mol

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

Topological Properties
Globularity: 0.00374154	Sterimol/B1: 2.18117	Sterimol/B2: 2.31588	Sterimol/B3: 2.88777
Sterimol/B4: 6.14408	Sterimol/L: 15.2686

Surface and Volume Properties
Accessible surface: 483.853	Positive charged surface: 261.533	Negative charged surface: 222.32	Volume: 239.625
Hydrophobic surface: 308.913	Hydrophilic surface: 174.94

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.