MMsINC Database Search


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MMsINC code: MMs01262090

Type: Neutral
Formula: C₁₈H₁₈ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2cc3CCCc3cc2)C)cc1

InChI:

InChI=1/C18H18ClNO2/c1-12(22-17-9-6-15(19)7-10-17)18(21)20-16-8-5-13-3-2-4-14(13)11-16/h5-12H,2-4H2,1H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3847 kcal/mol

Physical Properties
Molecular Weight: 315.8 g/mol	logS: -5.85421	SlogP: 4.23464	Reactive groups: 0

Topological Properties
Globularity: 0.0468113	Sterimol/B1: 2.06099	Sterimol/B2: 3.31854	Sterimol/B3: 4.53546
Sterimol/B4: 5.42179	Sterimol/L: 19.1751

Surface and Volume Properties
Accessible surface: 576.161	Positive charged surface: 320.213	Negative charged surface: 255.947	Volume: 300.375
Hydrophobic surface: 513.527	Hydrophilic surface: 62.634

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.