MMsINC Database Search


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MMsINC code: MMs02096754

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(Cc1ccccc1)c1ccc(OC(C(OCC)=O)C)cc1

InChI:

InChI=1/C18H20O4/c1-3-20-18(19)14(2)22-17-11-9-16(10-12-17)21-13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5427 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.31613	SlogP: 3.8624	Reactive groups: 0

Topological Properties
Globularity: 0.0422922	Sterimol/B1: 2.55783	Sterimol/B2: 3.03553	Sterimol/B3: 4.82585
Sterimol/B4: 5.15937	Sterimol/L: 20.6821

Surface and Volume Properties
Accessible surface: 598.788	Positive charged surface: 371.207	Negative charged surface: 227.581	Volume: 302
Hydrophobic surface: 505.092	Hydrophilic surface: 93.696

Pharmacophoric Properties
Hydrogen bond donors: 0	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.