MMsINC Database Search


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MMsINC code: MMs01737921

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C)c1ccc(cc1)C(C(C)C)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H23NO3/c1-14(2)17(15-8-10-16(25-3)11-9-15)12-13-22-20(23)18-6-4-5-7-19(18)21(22)24/h4-11,14,17H,12-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2193 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.56191	SlogP: 4.1211	Reactive groups: 0

Topological Properties
Globularity: 0.0886075	Sterimol/B1: 2.74706	Sterimol/B2: 3.2121	Sterimol/B3: 4.65537
Sterimol/B4: 9.07694	Sterimol/L: 15.6845

Surface and Volume Properties
Accessible surface: 600.35	Positive charged surface: 391.852	Negative charged surface: 208.498	Volume: 340.375
Hydrophobic surface: 480.717	Hydrophilic surface: 119.633

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.