MMsINC Database Search


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MMsINC code: MMs03482976

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1C2C(c3c1cc(OC)cc3O)COc1cc(O)ccc12

InChI:

InChI=1/C16H14O5/c1-19-9-5-12(18)15-11-7-20-13-4-8(17)2-3-10(13)16(11)21-14(15)6-9/h2-6,11,16-18H,7H2,1H3/t11-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.409 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.78729	SlogP: 2.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0385359	Sterimol/B1: 2.3435	Sterimol/B2: 3.29874	Sterimol/B3: 3.89799
Sterimol/B4: 5.18699	Sterimol/L: 16.3881

Surface and Volume Properties
Accessible surface: 493.291	Positive charged surface: 340.617	Negative charged surface: 152.673	Volume: 254.375
Hydrophobic surface: 371.219	Hydrophilic surface: 122.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.