MMsINC Database Search


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MMsINC code: MMs00463591

Type: Neutral
Formula: C₁₉H₂₅NO₃

SMILES:

O1CCC(CC1(C)C)(CCN1C(=O)CCC1=O)c1ccccc1

InChI:

InChI=1/C19H25NO3/c1-18(2)14-19(11-13-23-18,15-6-4-3-5-7-15)10-12-20-16(21)8-9-17(20)22/h3-7H,8-14H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.771 kcal/mol

Physical Properties
Molecular Weight: 315.413 g/mol	logS: -3.08681	SlogP: 3.0525	Reactive groups: 0

Topological Properties
Globularity: 0.266093	Sterimol/B1: 2.40356	Sterimol/B2: 2.72168	Sterimol/B3: 5.76718
Sterimol/B4: 9.30392	Sterimol/L: 12.1628

Surface and Volume Properties
Accessible surface: 522.55	Positive charged surface: 351.41	Negative charged surface: 171.14	Volume: 312.125
Hydrophobic surface: 425.739	Hydrophilic surface: 96.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.