MMsINC Database Search


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MMsINC code: MMs02588632

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O=C1N(CCc2ccccc2)C(Cc2c1cccc2)C(O)=O

InChI:

InChI=1/C18H17NO3/c20-17-15-9-5-4-8-14(15)12-16(18(21)22)19(17)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1109 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.4341	SlogP: 2.38074	Reactive groups: 0

Topological Properties
Globularity: 0.0564243	Sterimol/B1: 3.47088	Sterimol/B2: 3.83983	Sterimol/B3: 4.10173
Sterimol/B4: 5.086	Sterimol/L: 16.4342

Surface and Volume Properties
Accessible surface: 525.824	Positive charged surface: 303.16	Negative charged surface: 222.664	Volume: 286.125
Hydrophobic surface: 428.287	Hydrophilic surface: 97.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02588633
OTAVA-ZINC05034167