MMsINC Database Search


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MMsINC code: MMs00995509

Type: Neutral
Formula: C₂₃H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)CCN1Cc2c(OC1)c(c1OC(=O)C=C(c1c2)CCC)C

InChI:

InChI=1/C23H24ClNO3/c1-3-4-17-12-21(26)28-23-15(2)22-18(11-20(17)23)13-25(14-27-22)10-9-16-5-7-19(24)8-6-16/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1128 kcal/mol

Physical Properties
Molecular Weight: 397.902 g/mol	logS: -6.63214	SlogP: 5.41189	Reactive groups: 0

Topological Properties
Globularity: 0.034571	Sterimol/B1: 2.06973	Sterimol/B2: 3.19558	Sterimol/B3: 3.44464
Sterimol/B4: 10.0361	Sterimol/L: 19.6495

Surface and Volume Properties
Accessible surface: 680.186	Positive charged surface: 404.98	Negative charged surface: 275.206	Volume: 381.25
Hydrophobic surface: 573.124	Hydrophilic surface: 107.062

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.