MMsINC Database Search


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MMsINC code: MMs02091895

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1ccc(O)cc1C(=O)\C=C\c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7643 kcal/mol

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

Topological Properties
Globularity: 0.00383494	Sterimol/B1: 2.13874	Sterimol/B2: 2.33212	Sterimol/B3: 2.82225
Sterimol/B4: 6.2071	Sterimol/L: 14.6972

Surface and Volume Properties
Accessible surface: 482.45	Positive charged surface: 259.644	Negative charged surface: 222.806	Volume: 237.75
Hydrophobic surface: 313.364	Hydrophilic surface: 169.086

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.