MMsINC Database Search


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MMsINC code: MMs02876575

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C2C(c3c1cc1OCOc1c3)COc1cc(OC)ccc12

InChI:

InChI=1/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3964 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.46629	SlogP: 3.1291	Reactive groups: 0

Topological Properties
Globularity: 0.0257027	Sterimol/B1: 2.30353	Sterimol/B2: 3.63076	Sterimol/B3: 3.80187
Sterimol/B4: 5.12905	Sterimol/L: 17.5731

Surface and Volume Properties
Accessible surface: 507.153	Positive charged surface: 359.207	Negative charged surface: 147.946	Volume: 264.5
Hydrophobic surface: 421.255	Hydrophilic surface: 85.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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.