MMsINC Database Search


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MMsINC code: MMs02739969

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2cc(ccc2OC1)CCN1C(=O)C(Cc2ccc(cc2)C)C(C)C1=O

InChI:

InChI=1/C22H23NO4/c1-14-3-5-16(6-4-14)11-18-15(2)21(24)23(22(18)25)10-9-17-7-8-19-20(12-17)27-13-26-19/h3-8,12,15,18H,9-11,13H2,1-2H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1793 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.1212	SlogP: 3.12996	Reactive groups: 0

Topological Properties
Globularity: 0.0378557	Sterimol/B1: 2.21285	Sterimol/B2: 2.92799	Sterimol/B3: 3.32223
Sterimol/B4: 10.2928	Sterimol/L: 16.6892

Surface and Volume Properties
Accessible surface: 637.911	Positive charged surface: 407.63	Negative charged surface: 230.281	Volume: 353.5
Hydrophobic surface: 517.819	Hydrophilic surface: 120.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.