MMsINC Database Search


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MMsINC code: MMs02347977

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

OC(Cc1ccc(cc1)C)(CC(O)(Cc1ccc(cc1)C)C)C

InChI:

InChI=1/C21H28O2/c1-16-5-9-18(10-6-16)13-20(3,22)15-21(4,23)14-19-11-7-17(2)8-12-19/h5-12,22-23H,13-15H2,1-4H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.565 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -4.64823	SlogP: 3.98068	Reactive groups: 0

Topological Properties
Globularity: 0.0834198	Sterimol/B1: 2.42494	Sterimol/B2: 3.08751	Sterimol/B3: 4.42645
Sterimol/B4: 5.54465	Sterimol/L: 19.1503

Surface and Volume Properties
Accessible surface: 592.805	Positive charged surface: 373.05	Negative charged surface: 219.755	Volume: 340.125
Hydrophobic surface: 528.042	Hydrophilic surface: 64.763

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

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.