MMsINC Database Search


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MMsINC code: MMs02312928

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

ClCCN(Cc1ccccc1)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C18H20ClNO2/c19-12-13-20(14-16-4-2-1-3-5-16)17-9-6-15(7-10-17)8-11-18(21)22/h1-7,9-10H,8,11-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4736 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -3.75826	SlogP: 4.21557	Reactive groups: 1

Topological Properties
Globularity: 0.0653733	Sterimol/B1: 2.60273	Sterimol/B2: 2.77095	Sterimol/B3: 4.23073
Sterimol/B4: 9.67007	Sterimol/L: 16.8997

Surface and Volume Properties
Accessible surface: 575.864	Positive charged surface: 315.427	Negative charged surface: 260.437	Volume: 312
Hydrophobic surface: 391.788	Hydrophilic surface: 184.076

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02312929
NCID-ZINC01678045