MMsINC Database Search


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MMsINC code: MMs00612551

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OCC)=O)c2C)C1

InChI:

InChI=1/C18H18ClNO3/c1-3-23-18(22)17-10(2)16-14(20-17)8-12(9-15(16)21)11-4-6-13(19)7-5-11/h4-7,12,20H,3,8-9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9852 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -3.81227	SlogP: 4.06589	Reactive groups: 0

Topological Properties
Globularity: 0.0494544	Sterimol/B1: 1.96968	Sterimol/B2: 3.71789	Sterimol/B3: 3.74612
Sterimol/B4: 7.78806	Sterimol/L: 18.4385

Surface and Volume Properties
Accessible surface: 578.203	Positive charged surface: 334.073	Negative charged surface: 244.13	Volume: 308.25
Hydrophobic surface: 452.591	Hydrophilic surface: 125.612

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.