MMsINC Database Search


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MMsINC code: MMs01730677

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

O1c2cc(O)ccc2C=C(c2cc3OCCOc3cc2)C1=O

InChI:

InChI=1/C17H12O5/c18-12-3-1-11-7-13(17(19)22-15(11)9-12)10-2-4-14-16(8-10)21-6-5-20-14/h1-4,7-9,18H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4256 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.43614	SlogP: 2.623	Reactive groups: 0

Topological Properties
Globularity: 0.0564246	Sterimol/B1: 2.60167	Sterimol/B2: 2.60893	Sterimol/B3: 4.1205
Sterimol/B4: 5.30773	Sterimol/L: 16.9325

Surface and Volume Properties
Accessible surface: 507.12	Positive charged surface: 319.706	Negative charged surface: 187.415	Volume: 263.875
Hydrophobic surface: 379.979	Hydrophilic surface: 127.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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.