MMsINC Database Search


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MMsINC code: MMs02596426

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O(C(C(OCC(C)C)=O)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H24O3/c1-14(2)13-22-20(21)16(4)23-19-11-9-18(10-12-19)17-7-5-15(3)6-8-17/h5-12,14,16H,13H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3318 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -5.80169	SlogP: 4.62852	Reactive groups: 0

Topological Properties
Globularity: 0.0277436	Sterimol/B1: 3.19883	Sterimol/B2: 3.21967	Sterimol/B3: 4.51179
Sterimol/B4: 5.38742	Sterimol/L: 20.7281

Surface and Volume Properties
Accessible surface: 615.266	Positive charged surface: 368.34	Negative charged surface: 235.901	Volume: 326.875
Hydrophobic surface: 514.006	Hydrophilic surface: 101.26

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.