MMsINC Database Search


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MMsINC code: MMs02286736

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(C(=O)c1cc(ccc1CC(Cc1cc(ccc1)C)C(OC)=O)C)C

InChI:

InChI=1/C21H24O4/c1-14-6-5-7-16(10-14)12-18(20(22)24-3)13-17-9-8-15(2)11-19(17)21(23)25-4/h5-11,18H,12-13H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3613 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -4.7435	SlogP: 3.66438	Reactive groups: 0

Topological Properties
Globularity: 0.119022	Sterimol/B1: 3.34961	Sterimol/B2: 3.77624	Sterimol/B3: 4.49677
Sterimol/B4: 7.48067	Sterimol/L: 15.9883

Surface and Volume Properties
Accessible surface: 607.526	Positive charged surface: 422.867	Negative charged surface: 184.658	Volume: 344.75
Hydrophobic surface: 573.702	Hydrophilic surface: 33.824

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.