MMsINC Database Search


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MMsINC code: MMs02294064

Type: Ionized
Formula: C₁₆H₁₉ClNO+

SMILES:

Clc1cc2c(cc1)c(ccc2)C(O)C1[NH2+]CCCC1

InChI:

InChI=1/C16H18ClNO/c17-12-7-8-13-11(10-12)4-3-5-14(13)16(19)15-6-1-2-9-18-15/h3-5,7-8,10,15-16,18-19H,1-2,6,9H2/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9994 kcal/mol

Physical Properties
Molecular Weight: 276.787 g/mol	logS: -4.26477	SlogP: 2.738	Reactive groups: 0

Topological Properties
Globularity: 0.142669	Sterimol/B1: 2.55308	Sterimol/B2: 3.71627	Sterimol/B3: 4.15214
Sterimol/B4: 7.61974	Sterimol/L: 13.6615

Surface and Volume Properties
Accessible surface: 495.711	Positive charged surface: 303.217	Negative charged surface: 183.072	Volume: 272.75
Hydrophobic surface: 437.229	Hydrophilic surface: 58.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02294063
NCID-ZINC01655469