MMsINC Database Search


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MMsINC code: MMs02863436

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C(=O)C(O)C(O)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C17H18O4/c1-2-21-16(19)15(18)17(20,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15,18,20H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6733 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.45664	SlogP: 2.158	Reactive groups: 0

Topological Properties
Globularity: 0.187714	Sterimol/B1: 3.49706	Sterimol/B2: 4.21277	Sterimol/B3: 4.56919
Sterimol/B4: 5.65383	Sterimol/L: 14.3383

Surface and Volume Properties
Accessible surface: 496.797	Positive charged surface: 303.191	Negative charged surface: 193.606	Volume: 279.75
Hydrophobic surface: 389.806	Hydrophilic surface: 106.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.