MMsINC Database Search


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MMsINC code: MMs00760844

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(CC)C(OC)=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H20O3/c1-4-17(18(19)20-3)21-16-11-9-15(10-12-16)14-7-5-13(2)6-8-14/h5-12,17H,4H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4341 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.27271	SlogP: 3.99242	Reactive groups: 0

Topological Properties
Globularity: 0.0636563	Sterimol/B1: 2.21227	Sterimol/B2: 2.23395	Sterimol/B3: 5.4808
Sterimol/B4: 5.94453	Sterimol/L: 17.9497

Surface and Volume Properties
Accessible surface: 553.794	Positive charged surface: 343.529	Negative charged surface: 197.803	Volume: 291.75
Hydrophobic surface: 493.097	Hydrophilic surface: 60.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.