MMsINC Database Search


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MMsINC code: MMs02629392

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(cc(O)cc2)C=CC2Oc3cc(O)ccc3CC2C1=O

InChI:

InChI=1/C18H14O5/c19-12-4-6-15-10(7-12)2-5-16-14(18(21)23-15)8-11-1-3-13(20)9-17(11)22-16/h1-7,9,14,16,19-20H,8H2/b5-2+/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55471.2 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -3.42043	SlogP: 2.64987	Reactive groups: 0

Topological Properties
Globularity: 0.0286176	Sterimol/B1: 3.00851	Sterimol/B2: 3.36999	Sterimol/B3: 3.55039
Sterimol/B4: 4.6692	Sterimol/L: 16.6679

Surface and Volume Properties
Accessible surface: 514.68	Positive charged surface: 311.466	Negative charged surface: 203.214	Volume: 271.125
Hydrophobic surface: 354.855	Hydrophilic surface: 159.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.