MMsINC Database Search


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MMsINC code: MMs01909922

Type: Neutral
Formula: C₂₄H₂₁ClO₃

SMILES:

Clc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(O)cc1C

InChI:

InChI=1/C24H21ClO3/c1-14(2)19-13-21(15(3)12-22(19)26)24(16-8-10-17(25)11-9-16)20-7-5-4-6-18(20)23(27)28-24/h4-14,26H,1-3H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.866 kcal/mol

Physical Properties
Molecular Weight: 392.882 g/mol	logS: -7.46198	SlogP: 6.25122	Reactive groups: 0

Topological Properties
Globularity: 0.322035	Sterimol/B1: 2.86828	Sterimol/B2: 3.33665	Sterimol/B3: 6.88814
Sterimol/B4: 9.24752	Sterimol/L: 13.9599

Surface and Volume Properties
Accessible surface: 611.509	Positive charged surface: 315.945	Negative charged surface: 295.565	Volume: 370.5
Hydrophobic surface: 479.415	Hydrophilic surface: 132.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.