MMsINC Database Search


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MMsINC code: MMs01738412

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC(=O)C)cc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H14O5/c1-11(19)23-14-7-8-15-17(9-14)22-10-16(18(15)20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3105 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.66318	SlogP: 3.2367	Reactive groups: 1

Topological Properties
Globularity: 0.0243435	Sterimol/B1: 2.47739	Sterimol/B2: 3.37006	Sterimol/B3: 3.62972
Sterimol/B4: 4.27788	Sterimol/L: 19.2661

Surface and Volume Properties
Accessible surface: 554.508	Positive charged surface: 325.861	Negative charged surface: 228.648	Volume: 284.75
Hydrophobic surface: 468.811	Hydrophilic surface: 85.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.