MMsINC Database Search


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MMsINC code: MMs02272202

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2cc(O)c3-c4c(C(Oc3c2C=CC1(C)C)=O)c(O)ccc4

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.615 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.30068	SlogP: 3.4816	Reactive groups: 0

Topological Properties
Globularity: 0.0455038	Sterimol/B1: 1.969	Sterimol/B2: 4.52195	Sterimol/B3: 4.72172
Sterimol/B4: 4.82731	Sterimol/L: 15.1688

Surface and Volume Properties
Accessible surface: 502.034	Positive charged surface: 296.496	Negative charged surface: 196.038	Volume: 276.75
Hydrophobic surface: 322.738	Hydrophilic surface: 179.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.