MMsINC Database Search


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MMsINC code: MMs02516228

Type: Neutral
Formula: C₂₁H₂₄O₆

SMILES:

O1CC(Cc2cc(OC)c(OC)cc2)C(Cc2cc(O)c(OC)cc2)C1=O

InChI:

InChI=1/C21H24O6/c1-24-18-6-4-14(10-17(18)22)9-16-15(12-27-21(16)23)8-13-5-7-19(25-2)20(11-13)26-3/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.221 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -3.42829	SlogP: 2.99234	Reactive groups: 0

Topological Properties
Globularity: 0.0497959	Sterimol/B1: 2.43207	Sterimol/B2: 3.50126	Sterimol/B3: 4.84245
Sterimol/B4: 5.96817	Sterimol/L: 19.9118

Surface and Volume Properties
Accessible surface: 643.735	Positive charged surface: 476.392	Negative charged surface: 167.343	Volume: 358.5
Hydrophobic surface: 516.89	Hydrophilic surface: 126.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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.