MMsINC Database Search


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MMsINC code: MMs00554688

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)CCn1c2c(cc(O)c3c2cccc3)c(C(OCC)=O)c1C

InChI:

InChI=1/C24H22ClNO3/c1-3-29-24(28)22-15(2)26(13-12-16-8-10-17(25)11-9-16)23-19-7-5-4-6-18(19)21(27)14-20(22)23/h4-11,14,27H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.203 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -6.67071	SlogP: 6.14769	Reactive groups: 0

Topological Properties
Globularity: 0.0396546	Sterimol/B1: 2.16167	Sterimol/B2: 3.69632	Sterimol/B3: 4.74584
Sterimol/B4: 8.91898	Sterimol/L: 18.8318

Surface and Volume Properties
Accessible surface: 667.215	Positive charged surface: 340.297	Negative charged surface: 312.44	Volume: 387.625
Hydrophobic surface: 562.994	Hydrophilic surface: 104.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.