MMsINC Database Search


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MMsINC code: MMs02491835

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C)c1ccc2c(c1O)C1(C(CCC(=O)C1)C(NC)C2)CC

InChI:

InChI=1/C18H25NO3/c1-4-18-10-12(20)6-7-13(18)14(19-2)9-11-5-8-15(22-3)17(21)16(11)18/h5,8,13-14,19,21H,4,6-7,9-10H2,1-3H3/t13-,14+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.202 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -2.48628	SlogP: 2.56187	Reactive groups: 0

Topological Properties
Globularity: 0.3202	Sterimol/B1: 2.45296	Sterimol/B2: 4.74031	Sterimol/B3: 5.01994
Sterimol/B4: 6.29114	Sterimol/L: 13.1122

Surface and Volume Properties
Accessible surface: 496.024	Positive charged surface: 376.49	Negative charged surface: 119.535	Volume: 297.125
Hydrophobic surface: 394.826	Hydrophilic surface: 101.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.