MMsINC Database Search


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MMsINC code: MMs02766994

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

Oc1c(cc(cc1C)C)C(CC(C)C)c1cc(cc(C)c1O)C

InChI:

InChI=1/C21H28O2/c1-12(2)7-17(18-10-13(3)8-15(5)20(18)22)19-11-14(4)9-16(6)21(19)23/h8-12,17,22-23H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8037 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -5.79357	SlogP: 5.50948	Reactive groups: 0

Topological Properties
Globularity: 0.461191	Sterimol/B1: 2.76772	Sterimol/B2: 3.68324	Sterimol/B3: 7.20345
Sterimol/B4: 7.51692	Sterimol/L: 12.6142

Surface and Volume Properties
Accessible surface: 591.44	Positive charged surface: 396.998	Negative charged surface: 194.442	Volume: 341.625
Hydrophobic surface: 503.456	Hydrophilic surface: 87.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.