MMsINC Database Search


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MMsINC code: MMs02294061

Type: Neutral
Formula: C₁₆H₁₈ClNO

SMILES:

Clc1cc2c(cc1)c(ccc2)C(O)C1NCCCC1

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/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0512 kcal/mol

Physical Properties
Molecular Weight: 275.779 g/mol	logS: -4.28916	SlogP: 3.7642	Reactive groups: 0

Topological Properties
Globularity: 0.150455	Sterimol/B1: 2.55537	Sterimol/B2: 3.80763	Sterimol/B3: 4.01491
Sterimol/B4: 7.47601	Sterimol/L: 13.413

Surface and Volume Properties
Accessible surface: 485.739	Positive charged surface: 278.519	Negative charged surface: 197.251	Volume: 267.625
Hydrophobic surface: 447.169	Hydrophilic surface: 38.57

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

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Ions/Tautomers related molecules

MMs02294062
NCID-ZINC01655468