MMsINC Database Search


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MMsINC code: MMs02241805

Type: Neutral
Formula: C₂₁H₂₄O

SMILES:

O=C(C1(CCCCC1)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H24O/c1-16-6-10-18(11-7-16)20(22)21(14-4-3-5-15-21)19-12-8-17(2)9-13-19/h6-13H,3-5,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.117 kcal/mol

Physical Properties
Molecular Weight: 292.422 g/mol	logS: -6.31416	SlogP: 5.38824	Reactive groups: 0

Topological Properties
Globularity: 0.238234	Sterimol/B1: 3.369	Sterimol/B2: 4.14577	Sterimol/B3: 5.95286
Sterimol/B4: 6.94663	Sterimol/L: 12.4252

Surface and Volume Properties
Accessible surface: 538.017	Positive charged surface: 349.771	Negative charged surface: 188.247	Volume: 312.875
Hydrophobic surface: 523.341	Hydrophilic surface: 14.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.