MMsINC Database Search


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MMsINC code: MMs02345880

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O1c2c(ccc(O)c2)C2(CC1(C)C)CC(Oc1c2ccc(O)c1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.757 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -4.32385	SlogP: 4.5061	Reactive groups: 0

Topological Properties
Globularity: 0.407827	Sterimol/B1: 2.25408	Sterimol/B2: 3.53241	Sterimol/B3: 6.7842
Sterimol/B4: 6.97468	Sterimol/L: 11.7713

Surface and Volume Properties
Accessible surface: 557.769	Positive charged surface: 360.035	Negative charged surface: 197.734	Volume: 330.25
Hydrophobic surface: 374.758	Hydrophilic surface: 183.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.