MMsINC Database Search


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MMsINC code: MMs01736267

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(ccc(OC(=O)C)c2)C(=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H14O5/c1-11(19)22-14-7-8-15-16(10-18(20)23-17(15)9-14)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)=98.5337 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.95239	SlogP: 2.78849	Reactive groups: 0

Topological Properties
Globularity: 0.0559711	Sterimol/B1: 2.44626	Sterimol/B2: 3.58012	Sterimol/B3: 3.64733
Sterimol/B4: 8.61145	Sterimol/L: 16.6568

Surface and Volume Properties
Accessible surface: 548.304	Positive charged surface: 331.211	Negative charged surface: 217.093	Volume: 285.125
Hydrophobic surface: 430.148	Hydrophilic surface: 118.156

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.